CID 113075

Benzoxazolium, 3-ethyl-2-methyl-5-sulfo-, inner salt

Structural Information

Molecular Formula
C10H12NO4S
SMILES
CC[N+]1=C(OC2=C1C=C(C=C2)S(=O)(=O)O)C
InChI
InChI=1S/C10H11NO4S/c1-3-11-7(2)15-10-5-4-8(6-9(10)11)16(12,13)14/h4-6H,3H2,1-2H3/p+1
InChIKey
ALUDXYYRAJGCDC-UHFFFAOYSA-O
Compound name
3-ethyl-2-methyl-1,3-benzoxazol-3-ium-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

242.0487 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05598 146.7
[M+Na]+ 265.03792 161.3
[M+NH4]+ 260.08252 154.9
[M+K]+ 281.01186 157.7
[M-H]- 241.04142 149.5
[M+Na-2H]- 263.02337 151.6
[M]+ 242.04815 150.4
[M]- 242.04925 150.4
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