CID 3282023

51099-80-0

Structural Information

Molecular Formula
C10H11NO6S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCS(=O)(=O)O
InChI
InChI=1S/C10H11NO6S2/c12-10-8-4-1-2-5-9(8)19(16,17)11(10)6-3-7-18(13,14)15/h1-2,4-5H,3,6-7H2,(H,13,14,15)
InChIKey
VSYKVVRKMZGRNX-UHFFFAOYSA-N
Compound name
3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

305.00278 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01006 162.3
[M+Na]+ 327.99200 172.9
[M-H]- 303.99550 164.3
[M+NH4]+ 323.03660 180.6
[M+K]+ 343.96594 168.5
[M+H-H2O]+ 288.00004 158.7
[M+HCOO]- 350.00098 172.6
[M+CH3COO]- 364.01663 192.8
[M+Na-2H]- 325.97745 166.6
[M]+ 305.00223 169.0
[M]- 305.00333 169.0
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