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 154.2
[M+Na]+ 289.02016 164.3
[M-H]- 265.02366 156.9
[M+NH4]+ 284.06476 172.5
[M+K]+ 304.99410 153.0
[M+H-H2O]+ 249.02820 151.6
[M+HCOO]- 311.02914 165.9
[M+CH3COO]- 325.04479 184.6
[M+Na-2H]- 287.00561 157.1
[M]+ 266.03039 158.1
[M]- 266.03149 158.1
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.