CID 3286691

3-allyl-2-carboxymethylsulfanyl-benzothiazol-3-ium, bromide

Structural Information

Molecular Formula
C12H12NO2S2
SMILES
C=CC[N+]1=C(SC2=CC=CC=C21)SCC(=O)O
InChI
InChI=1S/C12H11NO2S2/c1-2-7-13-9-5-3-4-6-10(9)17-12(13)16-8-11(14)15/h2-6H,1,7-8H2/p+1
InChIKey
MXIZCMWCQJYAGI-UHFFFAOYSA-O
Compound name
2-[(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.03094 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.03822 151.8
[M+Na]+ 289.02016 165.4
[M+NH4]+ 284.06476 161.2
[M+K]+ 304.99410 157.5
[M-H]- 265.02366 154.6
[M+Na-2H]- 287.00561 156.7
[M]+ 266.03039 155.8
[M]- 266.03149 155.8
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.