CID 6913989

Nsc622684

Structural Information

Molecular Formula
C11H14N2O2S
SMILES
CCOC(=O)/N=C(\N)/SCC1=CC=CC=C1
InChI
InChI=1S/C11H14N2O2S/c1-2-15-11(14)13-10(12)16-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,12,13,14)
InChIKey
OPVOHAPXWMRXNE-UHFFFAOYSA-N
Compound name
ethyl (NE)-N-[amino(benzylsulfanyl)methylidene]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.0776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08488 153.9
[M+Na]+ 261.06682 159.4
[M-H]- 237.07032 158.0
[M+NH4]+ 256.11142 171.7
[M+K]+ 277.04076 157.0
[M+H-H2O]+ 221.07486 146.5
[M+HCOO]- 283.07580 174.0
[M+CH3COO]- 297.09145 194.2
[M+Na-2H]- 259.05227 155.7
[M]+ 238.07705 155.8
[M]- 238.07815 155.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.