CID 92994

5135-80-8

Structural Information

Molecular Formula
C8H7ClN4O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN=CCCl
InChI
InChI=1S/C8H7ClN4O4/c9-3-4-10-11-7-2-1-6(12(14)15)5-8(7)13(16)17/h1-2,4-5,11H,3H2
InChIKey
KCCZBPFTPLCZGI-UHFFFAOYSA-N
Compound name
N-(2-chloroethylideneamino)-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

258.0156 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.02288 153.7
[M+Na]+ 281.00482 159.2
[M-H]- 257.00832 158.0
[M+NH4]+ 276.04942 168.8
[M+K]+ 296.97876 148.7
[M+H-H2O]+ 241.01286 156.5
[M+HCOO]- 303.01380 178.6
[M+CH3COO]- 317.02945 188.6
[M+Na-2H]- 278.99027 162.7
[M]+ 258.01505 152.7
[M]- 258.01615 152.7
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