CID 72600

62911-19-7

Structural Information

Molecular Formula

C₁₂H₁₃NO₃S₃

SMILES

C1COCCN1C(=S)SSC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C12H13NO3S3/c14-11(15)9-3-1-2-4-10(9)18-19-12(17)13-5-7-16-8-6-13/h1-4H,5-8H2,(H,14,15)

InChIKey

IQRJUUNHTPACIW-UHFFFAOYSA-N

Compound name

2-(morpholine-4-carbothioyldisulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 315.00577 Da
Monoisotopic Mass: 2.0
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]+	316.01305	164.3
[M+Na]+	337.99499	169.2
[M-H]-	313.99849	166.7
[M+NH4]+	333.03959	175.5
[M+K]+	353.96893	163.4
[M+H-H2O]+	298.00303	157.8
[M+HCOO]-	360.00397	164.6
[M+CH3COO]-	374.01962	197.1
[M+Na-2H]-	335.98044	163.3
[M]+	315.00522	162.0
[M]-	315.00632	162.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.