CID 96177

4-methyl-5-nitrobenzene-1,3-diamine

Structural Information

Molecular Formula
C7H9N3O2
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])N)N
InChI
InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3
InChIKey
DFZSBQYOXAUYCB-UHFFFAOYSA-N
Compound name
4-methyl-5-nitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

36
Patents

167.06947 Da
Monoisotopic Mass

0.6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.