CID 71462

Bensuldazic acid

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S₂

SMILES

C1N(CSC(=S)N1CC2=CC=CC=C2)CC(=O)O

InChI

InChI=1S/C12H14N2O2S2/c15-11(16)7-13-8-14(12(17)18-9-13)6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)

InChIKey

TUMWSYRTKGBCAG-UHFFFAOYSA-N

Compound name

2-(5-benzyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1216
Patents: 282.04968 Da
Monoisotopic Mass: 0.1
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]+	283.056956	159.0
[M+Na]+	305.038898	165.3
[M-H]-	281.042404	160.6
[M+NH4]+	300.083503	171.9
[M+K]+	321.012838	159.2
[M+H-H2O]+	265.046940	151.7
[M+HCOO]-	327.047881	165.0
[M+CH3COO]-	341.063531	193.8
[M+Na-2H]-	303.024346	157.8
[M]+	282.04913142	157.1
[M]-	282.05022858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe