CID 16058630

(5-chloro-2-{[(3-nitrobenzyl)amino]carbonyl}phenoxy)acetic acid

Structural Information

Molecular Formula
C16H13ClN2O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CNC(=O)C2=C(C=C(C=C2)Cl)OCC(=O)O
InChI
InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
InChIKey
VABIMMIJVWNHFI-UHFFFAOYSA-N
Compound name
2-[5-chloro-2-[(3-nitrophenyl)methylcarbamoyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

364.0462 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.05348 178.2
[M+Na]+ 387.03542 183.3
[M-H]- 363.03892 183.4
[M+NH4]+ 382.08002 189.0
[M+K]+ 403.00936 175.5
[M+H-H2O]+ 347.04346 175.5
[M+HCOO]- 409.04440 197.0
[M+CH3COO]- 423.06005 206.3
[M+Na-2H]- 385.02087 181.8
[M]+ 364.04565 180.5
[M]- 364.04675 180.5
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