CID 212280

Pp 156

Structural Information

Molecular Formula

C₇H₁₂N₂O₂S₂

SMILES

CNC(=O)ON=C1CSCCSC1

InChI

InChI=1S/C7H12N2O2S2/c1-8-7(10)11-9-6-4-12-2-3-13-5-6/h2-5H2,1H3,(H,8,10)

InChIKey

BAOASBHKXVPXGC-UHFFFAOYSA-N

Compound name

(1,4-dithiepan-6-ylideneamino) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.03403 Da
Monoisotopic Mass: 1.4
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]+	221.041306	147.1
[M+Na]+	243.023248	147.9
[M-H]-	219.026754	151.1
[M+NH4]+	238.067853	163.6
[M+K]+	258.997188	150.9
[M+H-H2O]+	203.031290	139.9
[M+HCOO]-	265.032231	158.6
[M+CH3COO]-	279.047881	189.9
[M+Na-2H]-	241.008696	147.1
[M]+	220.03348142	142.0
[M]-	220.03457858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe