CID 5183479

4-chloro-2',4'-dinitro-2-methyldiphenylamine

Structural Information

Molecular Formula
C13H10ClN3O4
SMILES
CC1=C(C=CC(=C1)Cl)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H10ClN3O4/c1-8-6-9(14)2-4-11(8)15-12-5-3-10(16(18)19)7-13(12)17(20)21/h2-7,15H,1H3
InChIKey
MHCCYLHDCFMCJR-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methylphenyl)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.03598 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.04326 168.3
[M+Na]+ 330.02520 174.2
[M-H]- 306.02870 174.6
[M+NH4]+ 325.06980 181.2
[M+K]+ 345.99914 162.0
[M+H-H2O]+ 290.03324 170.2
[M+HCOO]- 352.03418 190.2
[M+CH3COO]- 366.04983 195.8
[M+Na-2H]- 328.01065 175.3
[M]+ 307.03543 167.3
[M]- 307.03653 167.3
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.