CID 5747987

2-chloro-3,4-dihydroxy-5-nitrobenzonitrile

Structural Information

Molecular Formula
C7H3ClN2O4
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])O)O)Cl)C#N
InChI
InChI=1S/C7H3ClN2O4/c8-5-3(2-9)1-4(10(13)14)6(11)7(5)12/h1,11-12H
InChIKey
FCCMPPPCJVQGBC-UHFFFAOYSA-N
Compound name
2-chloro-3,4-dihydroxy-5-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

213.97813 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.98541 144.1
[M+Na]+ 236.96735 155.7
[M-H]- 212.97085 145.8
[M+NH4]+ 232.01195 160.1
[M+K]+ 252.94129 148.2
[M+H-H2O]+ 196.97539 138.2
[M+HCOO]- 258.97633 160.0
[M+CH3COO]- 272.99198 187.8
[M+Na-2H]- 234.95280 149.1
[M]+ 213.97758 139.5
[M]- 213.97868 139.5
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