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

6
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 127.9
[M+Na]+ 152.01406 137.2
[M+NH4]+ 147.05866 136.0
[M+K]+ 167.98800 130.4
[M-H]- 128.01756 127.9
[M+Na-2H]- 149.99951 131.0
[M]+ 129.02429 129.4
[M]- 129.02539 129.4
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