CID 12760169

2-methylpropanecarbonyl isothiocyanate

Structural Information

Molecular Formula
C5H7NOS
SMILES
CC(C)C(=O)N=C=S
InChI
InChI=1S/C5H7NOS/c1-4(2)5(7)6-3-8/h4H,1-2H3
InChIKey
KXQHWLLLJQDSFF-UHFFFAOYSA-N
Compound name
2-methylpropanoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

129.02484 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.032116 124.4
[M+Na]+ 152.014058 132.1
[M-H]- 128.017564 126.7
[M+NH4]+ 147.058663 147.4
[M+K]+ 167.987998 131.4
[M+H-H2O]+ 112.022100 119.4
[M+HCOO]- 174.023041 144.2
[M+CH3COO]- 188.038691 175.0
[M+Na-2H]- 149.999506 126.8
[M]+ 129.02429142 126.3
[M]- 129.02538858 126.3
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