CID 96177

2,4-diamino-6-nitrotoluene

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
1
Annotation Hits

29
References

38
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 131.2
[M+Na]+ 190.05869 143.1
[M+NH4]+ 185.10329 139.1
[M+K]+ 206.03263 140.9
[M-H]- 166.06219 135.3
[M+Na-2H]- 188.04414 137.0
[M]+ 167.06892 133.7
[M]- 167.07002 133.7
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