CID 12211585

3-[(2-nitrophenyl)amino]propanenitrile

Structural Information

Molecular Formula
C9H9N3O2
SMILES
C1=CC=C(C(=C1)NCCC#N)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,7H2
InChIKey
ZQKFBSKOWZERDS-UHFFFAOYSA-N
Compound name
3-(2-nitroanilino)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

191.06947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.07675 144.8
[M+Na]+ 214.05869 152.9
[M-H]- 190.06219 147.7
[M+NH4]+ 209.10329 161.1
[M+K]+ 230.03263 146.7
[M+H-H2O]+ 174.06673 136.0
[M+HCOO]- 236.06767 167.2
[M+CH3COO]- 250.08332 192.2
[M+Na-2H]- 212.04414 152.0
[M]+ 191.06892 138.1
[M]- 191.07002 138.1
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