CID 19889016

N-cyanomethyl-n-methyl-4-nitroaniline

Structural Information

Molecular Formula
C9H9N3O2
SMILES
CN(CC#N)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O2/c1-11(7-6-10)8-2-4-9(5-3-8)12(13)14/h2-5H,7H2,1H3
InChIKey
DJOYTAUERRJRAT-UHFFFAOYSA-N
Compound name
2-(N-methyl-4-nitroanilino)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12616
Patents

191.06947 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.07675 145.2
[M+Na]+ 214.05869 153.3
[M-H]- 190.06219 149.3
[M+NH4]+ 209.10329 162.0
[M+K]+ 230.03263 148.4
[M+H-H2O]+ 174.06673 136.1
[M+HCOO]- 236.06767 168.0
[M+CH3COO]- 250.08332 195.4
[M+Na-2H]- 212.04414 151.5
[M]+ 191.06892 139.4
[M]- 191.07002 139.4
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