CID 5365813

Crotonyl isothiocyanate

Structural Information

Molecular Formula
C5H5NOS
SMILES
C/C=C/C(=O)N=C=S
InChI
InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+
InChIKey
GGYYXENTGJDZTN-NSCUHMNNSA-N
Compound name
(E)-but-2-enoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

127.009186 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.01646 123.0
[M+Na]+ 149.99840 131.4
[M-H]- 126.00191 125.3
[M+NH4]+ 145.04301 146.2
[M+K]+ 165.97234 129.6
[M+H-H2O]+ 110.00645 118.1
[M+HCOO]- 172.00739 144.1
[M+CH3COO]- 186.02304 172.5
[M+Na-2H]- 147.98385 126.6
[M]+ 127.00864 124.8
[M]- 127.00973 124.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe