CID 1479382

165824-82-8

Structural Information

Molecular Formula
C18H13N3OS
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C(=C(S2)NC3=CC=CC=C3)C#N)N
InChI
InChI=1S/C18H13N3OS/c19-11-14-15(20)17(16(22)12-7-3-1-4-8-12)23-18(14)21-13-9-5-2-6-10-13/h1-10,21H,20H2
InChIKey
FJRNCFFZUUPTSS-UHFFFAOYSA-N
Compound name
4-amino-2-anilino-5-benzoylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

37
Patents

319.07794 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.08522 186.9
[M+Na]+ 342.06716 197.2
[M-H]- 318.07066 194.9
[M+NH4]+ 337.11176 200.7
[M+K]+ 358.04110 189.2
[M+H-H2O]+ 302.07520 172.4
[M+HCOO]- 364.07614 203.6
[M+CH3COO]- 378.09179 196.1
[M+Na-2H]- 340.05261 185.7
[M]+ 319.07739 181.5
[M]- 319.07849 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe