CID 10386129

Schembl5896606

Structural Information

Molecular Formula
C21H16ClNO3S
SMILES
CC1=CC=CC=C1C(=O)N/C(=C\C2=CC=C(S2)C3=CC=CC=C3Cl)/C(=O)O
InChI
InChI=1S/C21H16ClNO3S/c1-13-6-2-3-7-15(13)20(24)23-18(21(25)26)12-14-10-11-19(27-14)16-8-4-5-9-17(16)22/h2-12H,1H3,(H,23,24)(H,25,26)/b18-12-
InChIKey
YOQLMSJOWUQQKN-PDGQHHTCSA-N
Compound name
(Z)-3-[5-(2-chlorophenyl)thiophen-2-yl]-2-[(2-methylbenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

397.05396 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06124 193.5
[M+Na]+ 420.04318 200.4
[M-H]- 396.04668 202.5
[M+NH4]+ 415.08778 206.5
[M+K]+ 436.01712 193.1
[M+H-H2O]+ 380.05122 186.7
[M+HCOO]- 442.05216 205.8
[M+CH3COO]- 456.06781 217.0
[M+Na-2H]- 418.02863 189.8
[M]+ 397.05341 197.0
[M]- 397.05451 197.0
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