CID 10343215

Schembl5895171

Structural Information

Molecular Formula
C22H17ClN2O4S
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(S2)C3=CC=CC=C3Cl)/C(=O)O
InChI
InChI=1S/C22H17ClN2O4S/c1-13(26)24-15-8-6-14(7-9-15)21(27)25-19(22(28)29)12-16-10-11-20(30-16)17-4-2-3-5-18(17)23/h2-12H,1H3,(H,24,26)(H,25,27)(H,28,29)/b19-12-
InChIKey
MGHRZGNBOZKNQL-UNOMPAQXSA-N
Compound name
(Z)-2-[(4-acetamidobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

440.05975 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06703 203.5
[M+Na]+ 463.04897 208.5
[M-H]- 439.05247 212.3
[M+NH4]+ 458.09357 214.1
[M+K]+ 479.02291 202.1
[M+H-H2O]+ 423.05701 196.4
[M+HCOO]- 485.05795 215.9
[M+CH3COO]- 499.07360 226.9
[M+Na-2H]- 461.03442 199.6
[M]+ 440.05920 206.8
[M]- 440.06030 206.8
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

patents stripe