CID 18354628

171861-87-3

Structural Information

Molecular Formula
C9H7NO3
SMILES
CC1=NC2=C(C=CC=C2O1)C(=O)O
InChI
InChI=1S/C9H7NO3/c1-5-10-8-6(9(11)12)3-2-4-7(8)13-5/h2-4H,1H3,(H,11,12)
InChIKey
MFROEIZTMRFRFV-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzoxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

177.04259 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 131.8
[M+Na]+ 200.03181 143.1
[M-H]- 176.03531 135.6
[M+NH4]+ 195.07641 152.0
[M+K]+ 216.00575 141.8
[M+H-H2O]+ 160.03985 126.4
[M+HCOO]- 222.04079 154.7
[M+CH3COO]- 236.05644 176.9
[M+Na-2H]- 198.01726 139.5
[M]+ 177.04204 135.8
[M]- 177.04314 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