CID 237492

180179-64-0

Structural Information

Molecular Formula
C12H8ClNO4
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)NCC(=O)O
InChI
InChI=1S/C12H8ClNO4/c13-9-10(14-5-8(15)16)12(18)7-4-2-1-3-6(7)11(9)17/h1-4,14H,5H2,(H,15,16)
InChIKey
BGVSMWPOACWRMZ-UHFFFAOYSA-N
Compound name
2-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

265.0142 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02148 151.1
[M+Na]+ 288.00342 161.1
[M-H]- 264.00692 155.0
[M+NH4]+ 283.04802 169.0
[M+K]+ 303.97736 156.4
[M+H-H2O]+ 248.01146 146.3
[M+HCOO]- 310.01240 168.5
[M+CH3COO]- 324.02805 196.0
[M+Na-2H]- 285.98887 155.8
[M]+ 265.01365 153.8
[M]- 265.01475 153.8
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