CID 3709497

763132-60-1

Structural Information

Molecular Formula
C13H11ClN2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NCC2=C(C=CC(=C2)Cl)O
InChI
InChI=1S/C13H11ClN2O3/c14-10-4-5-13(17)9(6-10)8-15-11-2-1-3-12(7-11)16(18)19/h1-7,15,17H,8H2
InChIKey
NBWQBIPSCACWKH-UHFFFAOYSA-N
Compound name
4-chloro-2-[(3-nitroanilino)methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0458 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05308 158.9
[M+Na]+ 301.03502 166.1
[M-H]- 277.03852 164.3
[M+NH4]+ 296.07962 173.9
[M+K]+ 317.00896 156.9
[M+H-H2O]+ 261.04306 157.0
[M+HCOO]- 323.04400 179.7
[M+CH3COO]- 337.05965 191.8
[M+Na-2H]- 299.02047 165.6
[M]+ 278.04525 158.8
[M]- 278.04635 158.8
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.