CID 3085280

63870-56-4

Structural Information

Molecular Formula
C13H16NO3S
SMILES
CC1=CC2=C(C=C1OC)SC(=[N+]2CCC(=O)O)C
InChI
InChI=1S/C13H15NO3S/c1-8-6-10-12(7-11(8)17-3)18-9(2)14(10)5-4-13(15)16/h6-7H,4-5H2,1-3H3/p+1
InChIKey
FHSPVAKLABXUBW-UHFFFAOYSA-O
Compound name
3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.08508 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.09236 157.7
[M+Na]+ 289.07430 168.6
[M-H]- 265.07780 161.3
[M+NH4]+ 284.11890 176.4
[M+K]+ 305.04824 159.3
[M+H-H2O]+ 249.08234 154.9
[M+HCOO]- 311.08328 174.5
[M+CH3COO]- 325.09893 188.1
[M+Na-2H]- 287.05975 160.9
[M]+ 266.08453 164.0
[M]- 266.08563 164.0
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

No patent data available for this compound.