CID 91671

2,6-diamino-4-nitrotoluene

Structural Information

Molecular Formula
C7H9N3O2
SMILES
CC1=C(C=C(C=C1N)[N+](=O)[O-])N
InChI
InChI=1S/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3
InChIKey
SPOWAUDUGZVURQ-UHFFFAOYSA-N
Compound name
2-methyl-5-nitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

91
Patents

167.06947 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.07675 130.3
[M+Na]+ 190.05869 138.4
[M-H]- 166.06219 134.0
[M+NH4]+ 185.10329 149.5
[M+K]+ 206.03263 132.4
[M+H-H2O]+ 150.06673 129.2
[M+HCOO]- 212.06767 157.4
[M+CH3COO]- 226.08332 178.0
[M+Na-2H]- 188.04414 136.9
[M]+ 167.06892 126.0
[M]- 167.07002 126.0
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