PubChemLite - Elnd007 (C19H14F4N4O2S)

Structural Information

Molecular Formula

SMILES

C1CC1[C@@H]2C3=C(C4=C(N2S(=O)(=O)C5=CN=C(C=C5)C(F)(F)F)C=CC(=C4)F)NN=C3

InChI

InChI=1S/C19H14F4N4O2S/c20-11-3-5-15-13(7-11)17-14(9-25-26-17)18(10-1-2-10)27(15)30(28,29)12-4-6-16(24-8-12)19(21,22)23/h3-10,18H,1-2H2,(H,25,26)/t18-/m1/s1

InChIKey

LBJYPLZODCWHKE-GOSISDBHSA-N

Compound name

(4R)-4-cyclopropyl-8-fluoro-5-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-1,4-dihydropyrazolo[4,3-c]quinoline

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	439.08464	200.4
[M+Na]+	461.06658	212.9
[M-H]-	437.07008	201.0
[M+NH4]+	456.11118	203.7
[M+K]+	477.04052	202.7
[M+H-H2O]+	421.07462	189.1
[M+HCOO]-	483.07556	204.5
[M+CH3COO]-	497.09121	206.9
[M+Na-2H]-	459.05203	201.0
[M]+	438.07681	199.9
[M]-	438.07791	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.08464

200.4

[M+Na]+

461.06658

212.9

[M-H]-

437.07008

201.0

[M+NH4]+

456.11118

203.7

[M+K]+

477.04052

202.7

[M+H-H2O]+

421.07462

189.1

[M+HCOO]-

483.07556

204.5

[M+CH3COO]-

497.09121

206.9

[M+Na-2H]-

459.05203

201.0

[M]+

438.07681

199.9

[M]-

438.07791

199.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Elnd007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe