CID 74830

2011-66-7

Structural Information

Molecular Formula
C13H9ClN2O3
SMILES
C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N)Cl
InChI
InChI=1S/C13H9ClN2O3/c14-11-4-2-1-3-9(11)13(17)10-7-8(16(18)19)5-6-12(10)15/h1-7H,15H2
InChIKey
GRDGBWVSVMLKBV-UHFFFAOYSA-N
Compound name
(2-amino-5-nitrophenyl)-(2-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1173
Patents

276.03018 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.037456 158.6
[M+Na]+ 299.019398 166.2
[M-H]- 275.022904 165.0
[M+NH4]+ 294.064003 173.9
[M+K]+ 314.993338 157.5
[M+H-H2O]+ 259.027440 156.7
[M+HCOO]- 321.028381 179.5
[M+CH3COO]- 335.044031 193.6
[M+Na-2H]- 297.004846 163.5
[M]+ 276.02963142 158.0
[M]- 276.03072858 158.0
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