CID 2517634

2-(6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid

Structural Information

Molecular Formula
C9H6N2O6
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])OC(=O)N2CC(=O)O
InChI
InChI=1S/C9H6N2O6/c12-8(13)4-10-6-2-1-5(11(15)16)3-7(6)17-9(10)14/h1-3H,4H2,(H,12,13)
InChIKey
IAYXNJKBPWCTMZ-UHFFFAOYSA-N
Compound name
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.02258 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.02986 142.5
[M+Na]+ 261.01180 152.6
[M-H]- 237.01530 146.6
[M+NH4]+ 256.05640 158.9
[M+K]+ 276.98574 147.5
[M+H-H2O]+ 221.01984 141.1
[M+HCOO]- 283.02078 166.6
[M+CH3COO]- 297.03643 180.8
[M+Na-2H]- 258.99725 151.6
[M]+ 238.02203 146.0
[M]- 238.02313 146.0
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.