CID 3086271

Benzamide, o-((cyanomethyl)amino)-

Structural Information

Molecular Formula
C9H9N3O
SMILES
C1=CC=C(C(=C1)C(=O)N)NCC#N
InChI
InChI=1S/C9H9N3O/c10-5-6-12-8-4-2-1-3-7(8)9(11)13/h1-4,12H,6H2,(H2,11,13)
InChIKey
CXUDIIIEZHHTDL-UHFFFAOYSA-N
Compound name
2-(cyanomethylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

175.07455 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.081826 141.2
[M+Na]+ 198.063768 149.6
[M-H]- 174.067274 143.9
[M+NH4]+ 193.108373 158.3
[M+K]+ 214.037708 147.0
[M+H-H2O]+ 158.071810 128.3
[M+HCOO]- 220.072751 162.5
[M+CH3COO]- 234.088401 196.8
[M+Na-2H]- 196.049216 146.0
[M]+ 175.07400142 133.9
[M]- 175.07509858 133.9
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