CID 10430140

Schembl5895300

Structural Information

Molecular Formula
C19H13ClN2O3S
SMILES
C1=CC=C(C(=C1)C2=CC=C(S2)/C=C(/C(=O)O)\NC(=O)C3=CN=CC=C3)Cl
InChI
InChI=1S/C19H13ClN2O3S/c20-15-6-2-1-5-14(15)17-8-7-13(26-17)10-16(19(24)25)22-18(23)12-4-3-9-21-11-12/h1-11H,(H,22,23)(H,24,25)/b16-10-
InChIKey
GUTQUUYSEZEYTF-YBEGLDIGSA-N
Compound name
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-(pyridine-3-carbonylamino)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

384.03354 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04082 187.6
[M+Na]+ 407.02276 194.5
[M-H]- 383.02626 195.3
[M+NH4]+ 402.06736 199.5
[M+K]+ 422.99670 187.5
[M+H-H2O]+ 367.03080 180.0
[M+HCOO]- 429.03174 199.4
[M+CH3COO]- 443.04739 212.5
[M+Na-2H]- 405.00821 185.7
[M]+ 384.03299 190.4
[M]- 384.03409 190.4
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