CID 112428

Benzoxazolium, 2,5-dimethyl-3-(3-sulfopropyl)-, inner salt

Structural Information

Molecular Formula
C12H16NO4S
SMILES
CC1=CC2=C(C=C1)OC(=[N+]2CCCS(=O)(=O)O)C
InChI
InChI=1S/C12H15NO4S/c1-9-4-5-12-11(8-9)13(10(2)17-12)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKey
ZKSJRECMNSQHIZ-UHFFFAOYSA-O
Compound name
3-(2,5-dimethyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

270.08002 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.087296 157.4
[M+Na]+ 293.069238 168.7
[M-H]- 269.072744 161.7
[M+NH4]+ 288.113843 174.4
[M+K]+ 309.043178 160.4
[M+H-H2O]+ 253.077280 155.0
[M+HCOO]- 315.078221 173.7
[M+CH3COO]- 329.093871 184.8
[M+Na-2H]- 291.054686 164.7
[M]+ 270.07947142 164.2
[M]- 270.08056858 164.2
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

No patent data available for this compound.