CID 613502

75565-12-7

Structural Information

Molecular Formula

C₁₀H₁₁N₃OS

SMILES

COC1=CC=C(C=C1)N=C(NC#N)SC

InChI

InChI=1S/C10H11N3OS/c1-14-9-5-3-8(4-6-9)13-10(15-2)12-7-11/h3-6H,1-2H3,(H,12,13)

InChIKey

WQFVSTRGXWJJLY-UHFFFAOYSA-N

Compound name

methyl N-cyano-N'-(4-methoxyphenyl)carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 221.06229 Da
Monoisotopic Mass: 2.3
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]+	222.069566	153.4
[M+Na]+	244.051508	162.3
[M-H]-	220.055014	158.3
[M+NH4]+	239.096113	170.6
[M+K]+	260.025448	160.0
[M+H-H2O]+	204.059550	140.0
[M+HCOO]-	266.060491	171.3
[M+CH3COO]-	280.076141	203.9
[M+Na-2H]-	242.036956	156.5
[M]+	221.06174142	150.9
[M]-	221.06283858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe