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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.092356	157.7
[M+Na]+	289.074298	168.6
[M-H]-	265.077804	161.3
[M+NH4]+	284.118903	176.4
[M+K]+	305.048238	159.3
[M+H-H2O]+	249.082340	154.9
[M+HCOO]-	311.083281	174.5
[M+CH3COO]-	325.098931	188.1
[M+Na-2H]-	287.059746	160.9
[M]+	266.08453142	164.0
[M]-	266.08562858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.