CID 96572

2,4,6-trinitro-m-toluidine

Structural Information

Molecular Formula
C7H6N4O6
SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C7H6N4O6/c1-3-4(9(12)13)2-5(10(14)15)6(8)7(3)11(16)17/h2H,8H2,1H3
InChIKey
RSUBARQODWIKOQ-UHFFFAOYSA-N
Compound name
3-methyl-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

242.02873 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03601 149.5
[M+Na]+ 265.01795 195.7
[M-H]- 241.02145 190.2
[M+NH4]+ 260.06255 190.9
[M+K]+ 280.99189 142.2
[M+H-H2O]+ 225.02599 155.6
[M+HCOO]- 287.02693 205.3
[M+CH3COO]- 301.04258 181.5
[M+Na-2H]- 263.00340 158.0
[M]+ 242.02818 176.2
[M]- 242.02928 176.2
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