CID 5484290

26196-45-2

Structural Information

Molecular Formula
C6H6ClN3O2
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])N)Cl)N
InChI
InChI=1S/C6H6ClN3O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,8-9H2
InChIKey
VUNAQOGRLGNALG-UHFFFAOYSA-N
Compound name
2-chloro-5-nitrobenzene-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

187.01485 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.02213 134.0
[M+Na]+ 210.00407 142.9
[M-H]- 186.00757 137.3
[M+NH4]+ 205.04867 153.0
[M+K]+ 225.97801 135.4
[M+H-H2O]+ 170.01211 134.1
[M+HCOO]- 232.01305 156.8
[M+CH3COO]- 246.02870 178.9
[M+Na-2H]- 207.98952 140.3
[M]+ 187.01430 131.3
[M]- 187.01540 131.3
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

patents stripe