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]+ 118.03211 120.0
[M+Na]+ 140.01405 128.3
[M-H]- 116.01755 122.2
[M+NH4]+ 135.05865 143.6
[M+K]+ 155.98799 127.6
[M+H-H2O]+ 100.02209 115.0
[M+HCOO]- 162.02303 142.0
[M+CH3COO]- 176.03868 172.0
[M+Na-2H]- 137.99950 125.2
[M]+ 117.02428 123.6
[M]- 117.02538 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