CID 18475689

2-methyl-1,3-benzoxazole-6-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

255
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

literature stripe

Patent stripe

patents stripe