CID 23282284

90322-32-0

Structural Information

Molecular Formula
C9H7NO3
SMILES
CC1=NC2=C(O1)C=CC(=C2)C(=O)O
InChI
InChI=1S/C9H7NO3/c1-5-10-7-4-6(9(11)12)2-3-8(7)13-5/h2-4H,1H3,(H,11,12)
InChIKey
ICISTTBZCYNXMA-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzoxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

149
Patents

177.04259 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 131.8
[M+Na]+ 200.031808 143.1
[M-H]- 176.035314 135.6
[M+NH4]+ 195.076413 152.0
[M+K]+ 216.005748 141.8
[M+H-H2O]+ 160.039850 126.4
[M+HCOO]- 222.040791 154.7
[M+CH3COO]- 236.056441 176.9
[M+Na-2H]- 198.017256 139.5
[M]+ 177.04204142 135.8
[M]- 177.04313858 135.8
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

patents stripe