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 147.9
[M+Na]+ 265.03792 160.1
[M-H]- 241.04142 152.6
[M+NH4]+ 260.08252 166.1
[M+K]+ 281.01186 152.3
[M+H-H2O]+ 225.04596 145.9
[M+HCOO]- 287.04690 164.9
[M+CH3COO]- 301.06255 178.8
[M+Na-2H]- 263.02337 156.3
[M]+ 242.04815 154.1
[M]- 242.04925 154.1
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