CID 16778523

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

Structural Information

Molecular Formula
C11H9N3S
SMILES
C1=CC(=CC(=C1)C#N)CC2=CN=C(S2)N
InChI
InChI=1S/C11H9N3S/c12-6-9-3-1-2-8(4-9)5-10-7-14-11(13)15-10/h1-4,7H,5H2,(H2,13,14)
InChIKey
SKNZXODPOJPEHV-UHFFFAOYSA-N
Compound name
3-[(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 144.2
[M+Na]+ 238.04093 156.2
[M+NH4]+ 233.08553 149.8
[M+K]+ 254.01487 146.2
[M-H]- 214.04443 141.0
[M+Na-2H]- 236.02638 149.3
[M]+ 215.05116 144.6
[M]- 215.05226 144.6
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