CID 16769502

4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C11H9N3S
SMILES
C1=CC(=CC=C1CC2=CN=C(S2)N)C#N
InChI
InChI=1S/C11H9N3S/c12-6-9-3-1-8(2-4-9)5-10-7-14-11(13)15-10/h1-4,7H,5H2,(H2,13,14)
InChIKey
NUWMUMONNDCDEZ-UHFFFAOYSA-N
Compound name
4-[(2-amino-1,3-thiazol-5-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

215.05171 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.05899 152.1
[M+Na]+ 238.04093 163.7
[M-H]- 214.04443 156.9
[M+NH4]+ 233.08553 169.4
[M+K]+ 254.01487 158.4
[M+H-H2O]+ 198.04897 138.3
[M+HCOO]- 260.04991 168.5
[M+CH3COO]- 274.06556 163.5
[M+Na-2H]- 236.02638 153.5
[M]+ 215.05116 147.6
[M]- 215.05226 147.6
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