CID 108596

54443-97-9

Structural Information

Molecular Formula
C11H14NO4S
SMILES
CC1=[N+](C2=CC=CC=C2O1)CCCS(=O)(=O)O
InChI
InChI=1S/C11H13NO4S/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3/p+1
InChIKey
VGMUYGXTYXTNNL-UHFFFAOYSA-O
Compound name
3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

256.06436 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07164 153.1
[M+Na]+ 279.05358 164.0
[M-H]- 255.05708 157.2
[M+NH4]+ 274.09818 170.4
[M+K]+ 295.02752 156.0
[M+H-H2O]+ 239.06162 150.7
[M+HCOO]- 301.06256 169.8
[M+CH3COO]- 315.07821 180.6
[M+Na-2H]- 277.03903 161.5
[M]+ 256.06381 159.2
[M]- 256.06491 159.2
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