CID 45103380

4-(3-formylthiophen-2-yl)benzonitrile

Structural Information

Molecular Formula
C12H7NOS
SMILES
C1=CC(=CC=C1C#N)C2=C(C=CS2)C=O
InChI
InChI=1S/C12H7NOS/c13-7-9-1-3-10(4-2-9)12-11(8-14)5-6-15-12/h1-6,8H
InChIKey
ZCPXAGVEVGSWJU-UHFFFAOYSA-N
Compound name
4-(3-formylthiophen-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.02484 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03212 153.3
[M+Na]+ 236.01406 166.1
[M-H]- 212.01756 160.3
[M+NH4]+ 231.05866 172.6
[M+K]+ 251.98800 160.4
[M+H-H2O]+ 196.02210 140.8
[M+HCOO]- 258.02304 170.9
[M+CH3COO]- 272.03869 165.9
[M+Na-2H]- 233.99951 154.7
[M]+ 213.02429 151.1
[M]- 213.02539 151.1
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

No patent data available for this compound.