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]+ 130.03212 124.4
[M+Na]+ 152.01406 132.1
[M-H]- 128.01756 126.7
[M+NH4]+ 147.05866 147.4
[M+K]+ 167.98800 131.4
[M+H-H2O]+ 112.02210 119.4
[M+HCOO]- 174.02304 144.2
[M+CH3COO]- 188.03869 175.0
[M+Na-2H]- 149.99951 126.8
[M]+ 129.02429 126.3
[M]- 129.02539 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