CID 81236

6764-43-8

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

18
Patents

213.00958 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01686 139.4
[M+Na]+ 235.99880 152.1
[M-H]- 212.00230 143.8
[M+NH4]+ 231.04340 158.9
[M+K]+ 251.97274 150.2
[M+H-H2O]+ 196.00684 135.0
[M+HCOO]- 258.00778 157.5
[M+CH3COO]- 272.02343 178.7
[M+Na-2H]- 233.98425 146.6
[M]+ 213.00903 146.2
[M]- 213.01013 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