CID 3023807

A93ud3brb9

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₄S

SMILES

CC(C)OC(=O)N1C2=CC=CC=C2N(C1=S)C(=O)OC(C)C

InChI

InChI=1S/C15H18N2O4S/c1-9(2)20-14(18)16-11-7-5-6-8-12(11)17(13(16)22)15(19)21-10(3)4/h5-10H,1-4H3

InChIKey

AZJYAGGEGMHNBK-UHFFFAOYSA-N

Compound name

dipropan-2-yl 2-sulfanylidenebenzimidazole-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.09872 Da
Monoisotopic Mass: 3.5
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]+	323.105996	172.8
[M+Na]+	345.087938	182.3
[M-H]-	321.091444	175.9
[M+NH4]+	340.132543	188.4
[M+K]+	361.061878	179.8
[M+H-H2O]+	305.095980	166.3
[M+HCOO]-	367.096921	187.1
[M+CH3COO]-	381.112571	205.6
[M+Na-2H]-	343.073386	170.6
[M]+	322.09817142	181.4
[M]-	322.09926858	181.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.