CID 10453509

Schembl5896263

Structural Information

Molecular Formula
C20H15ClN2O3S
SMILES
C1=CC=C(C(=C1)C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=CC=C(C=C3)N)Cl
InChI
InChI=1S/C20H15ClN2O3S/c21-16-4-2-1-3-15(16)18-10-9-14(27-18)11-17(20(25)26)23-19(24)12-5-7-13(22)8-6-12/h1-11H,22H2,(H,23,24)(H,25,26)/b17-11-
InChIKey
MLRSWCXUFMBDNV-BOPFTXTBSA-N
Compound name
(Z)-2-[(4-aminobenzoyl)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

398.0492 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05648 193.0
[M+Na]+ 421.03842 199.3
[M-H]- 397.04192 201.4
[M+NH4]+ 416.08302 205.3
[M+K]+ 437.01236 192.0
[M+H-H2O]+ 381.04646 186.1
[M+HCOO]- 443.04740 206.0
[M+CH3COO]- 457.06305 218.8
[M+Na-2H]- 419.02387 189.6
[M]+ 398.04865 194.5
[M]- 398.04975 194.5
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