PubChemLite - 1369489-71-3 (C22H18F5N3O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(N(N=C2C(F)F)C)OC3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C22H18F5N3O4/c1-11(12-6-8-13(9-7-12)21(32)33)28-19(31)16-17(18(23)24)29-30(2)20(16)34-15-5-3-4-14(10-15)22(25,26)27/h3-11,18H,1-2H3,(H,28,31)(H,32,33)/t11-/m0/s1

InChIKey

MKLKAQMPKHNQPR-NSHDSACASA-N

Compound name

4-[(1S)-1-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]ethyl]benzoic acid

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]+	484.12901	205.1
[M+Na]+	506.11095	209.5
[M+NH4]+	501.15555	204.7
[M+K]+	522.08489	208.5
[M-H]-	482.11445	199.8
[M+Na-2H]-	504.09640	205.6
[M]+	483.12118	203.5
[M]-	483.12228	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12901

205.1

[M+Na]+

506.11095

209.5

[M+NH4]+

501.15555

204.7

[M+K]+

522.08489

208.5

[M-H]-

482.11445

199.8

[M+Na-2H]-

504.09640

205.6

[M]+

483.12118

203.5

[M]-

483.12228

203.5

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

1369489-71-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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