CID 2742456

4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile

Structural Information

Molecular Formula
C12H7N3S
SMILES
C1=CC(=CC=C1C#N)C2=CSC(=N2)CC#N
InChI
InChI=1S/C12H7N3S/c13-6-5-12-15-11(8-16-12)10-3-1-9(7-14)2-4-10/h1-4,8H,5H2
InChIKey
SVCITPHNDXGZOF-UHFFFAOYSA-N
Compound name
4-[2-(cyanomethyl)-1,3-thiazol-4-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

225.03607 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.04335 166.2
[M+Na]+ 248.02529 178.0
[M-H]- 224.02879 170.8
[M+NH4]+ 243.06989 178.9
[M+K]+ 263.99923 172.6
[M+H-H2O]+ 208.03333 149.9
[M+HCOO]- 270.03427 175.6
[M+CH3COO]- 284.04992 173.7
[M+Na-2H]- 246.01074 165.6
[M]+ 225.03552 159.6
[M]- 225.03662 159.6
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