CID 81236

5-benzoxazolesulfonic acid, 2-methyl-

Structural Information

Molecular Formula
C8H7NO4S
SMILES
CC1=NC2=C(O1)C=CC(=C2)S(=O)(=O)O
InChI
InChI=1S/C8H7NO4S/c1-5-9-7-4-6(14(10,11)12)2-3-8(7)13-5/h2-4H,1H3,(H,10,11,12)
InChIKey
GXGKTKGTVRUVMR-UHFFFAOYSA-N
Compound name
2-methyl-1,3-benzoxazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

213.00958 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 139.4
[M+Na]+ 235.998798 152.1
[M-H]- 212.002304 143.8
[M+NH4]+ 231.043403 158.9
[M+K]+ 251.972738 150.2
[M+H-H2O]+ 196.006840 135.0
[M+HCOO]- 258.007781 157.5
[M+CH3COO]- 272.023431 178.7
[M+Na-2H]- 233.984246 146.6
[M]+ 213.00903142 146.2
[M]- 213.01012858 146.2
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