CID 17872329

1-isocyanato-2-(methylsulfanyl)ethane

Structural Information

Molecular Formula
C4H7NOS
SMILES
CSCCN=C=O
InChI
InChI=1S/C4H7NOS/c1-7-3-2-5-4-6/h2-3H2,1H3
InChIKey
AAEBLLZFCQTPAW-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methylsulfanylethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

117.02483 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.032106 120.0
[M+Na]+ 140.014048 128.3
[M-H]- 116.017554 122.2
[M+NH4]+ 135.058653 143.6
[M+K]+ 155.987988 127.6
[M+H-H2O]+ 100.022090 115.0
[M+HCOO]- 162.023031 142.0
[M+CH3COO]- 176.038681 172.0
[M+Na-2H]- 137.999496 125.2
[M]+ 117.02428142 123.6
[M]- 117.02537858 123.6
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

patents stripe