CID 71695386

N-{[4-(aminomethyl)-1,3-thiazol-2-yl]methyl}benzamide

Structural Information

Molecular Formula
C12H13N3OS
SMILES
C1=CC=C(C=C1)C(=O)NCC2=NC(=CS2)CN
InChI
InChI=1S/C12H13N3OS/c13-6-10-8-17-11(15-10)7-14-12(16)9-4-2-1-3-5-9/h1-5,8H,6-7,13H2,(H,14,16)
InChIKey
GNNNUYNKBXYROZ-UHFFFAOYSA-N
Compound name
N-[[4-(aminomethyl)-1,3-thiazol-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.07793 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08521 153.7
[M+Na]+ 270.06715 160.9
[M-H]- 246.07065 159.0
[M+NH4]+ 265.11175 171.1
[M+K]+ 286.04109 156.5
[M+H-H2O]+ 230.07519 146.0
[M+HCOO]- 292.07613 174.0
[M+CH3COO]- 306.09178 194.0
[M+Na-2H]- 268.05260 155.6
[M]+ 247.07738 153.8
[M]- 247.07848 153.8
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

No patent data available for this compound.