CID 2770504

Methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

COC(=O)C1=CC=C(C=C1)CSC(=N)N

InChI

InChI=1S/C10H12N2O2S/c1-14-9(13)8-4-2-7(3-5-8)6-15-10(11)12/h2-5H,6H2,1H3,(H3,11,12)

InChIKey

DJGDEDOXUYXGOB-UHFFFAOYSA-N

Compound name

methyl 4-(carbamimidoylsulfanylmethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.06195 Da
Monoisotopic Mass: 2.1
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]+	225.069226	148.8
[M+Na]+	247.051168	155.0
[M-H]-	223.054674	152.0
[M+NH4]+	242.095773	166.6
[M+K]+	263.025108	151.9
[M+H-H2O]+	207.059210	142.0
[M+HCOO]-	269.060151	167.7
[M+CH3COO]-	283.075801	191.2
[M+Na-2H]-	245.036616	150.0
[M]+	224.06140142	149.0
[M]-	224.06249858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.