CID 6979

4-chloro-2-nitroaniline

Structural Information

Molecular Formula
C6H5ClN2O2
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])N
InChI
InChI=1S/C6H5ClN2O2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H,8H2
InChIKey
PBGKNXWGYQPUJK-UHFFFAOYSA-N
Compound name
4-chloro-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

10
References

6543
Patents

172.00395 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01123 130.1
[M+Na]+ 194.99317 139.1
[M-H]- 170.99667 133.7
[M+NH4]+ 190.03777 150.2
[M+K]+ 210.96711 132.0
[M+H-H2O]+ 155.00121 130.5
[M+HCOO]- 217.00215 152.6
[M+CH3COO]- 231.01780 173.6
[M+Na-2H]- 192.97862 137.8
[M]+ 172.00340 128.9
[M]- 172.00450 128.9
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