CID 136061545

Dtxsid601369312

Structural Information

Molecular Formula
C15H15N2O4S2
SMILES
C1=CC=C2C(=C1)C=CC3=C2[N+](=C(S3)C=NO)CCCS(=O)(=O)O
InChI
InChI=1S/C15H14N2O4S2/c18-16-10-14-17(8-3-9-23(19,20)21)15-12-5-2-1-4-11(12)6-7-13(15)22-14/h1-2,4-7,10H,3,8-9H2,(H,19,20,21)/p+1
InChIKey
WTIMEMYMUMBAQI-UHFFFAOYSA-O
Compound name
3-[2-(hydroxyiminomethyl)benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

351.04733 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05461 175.0
[M+Na]+ 374.03655 184.9
[M-H]- 350.04005 178.3
[M+NH4]+ 369.08115 190.3
[M+K]+ 390.01049 173.1
[M+H-H2O]+ 334.04459 172.2
[M+HCOO]- 396.04553 186.6
[M+CH3COO]- 410.06118 199.4
[M+Na-2H]- 372.02200 183.4
[M]+ 351.04678 180.6
[M]- 351.04788 180.6
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