CID 5083159

441783-92-2

Structural Information

Molecular Formula
C22H22BrN3O2S2
SMILES
CC1=CC(=C(S1)SC)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=NC=C(C=C4)Br)C
InChI
InChI=1S/C22H22BrN3O2S2/c1-11-9-14(22(29-3)30-11)19-18(21(28)26-17-8-7-13(23)10-24-17)12(2)25-15-5-4-6-16(27)20(15)19/h7-10,19,25H,4-6H2,1-3H3,(H,24,26,28)
InChIKey
GSOPHVKPNXSDEW-UHFFFAOYSA-N
Compound name
N-(5-bromopyridin-2-yl)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0337 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.04098 192.5
[M+Na]+ 526.02292 203.4
[M-H]- 502.02642 201.3
[M+NH4]+ 521.06752 204.3
[M+K]+ 541.99686 188.2
[M+H-H2O]+ 486.03096 192.3
[M+HCOO]- 548.03190 197.4
[M+CH3COO]- 562.04755 202.5
[M+Na-2H]- 524.00837 191.2
[M]+ 503.03315 211.7
[M]- 503.03425 211.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.