CID 178244133

4-isothiocyanatobut-1-en-2-ol

Structural Information

Molecular Formula
C5H7NOS
SMILES
C=C(CCN=C=S)O
InChI
InChI=1S/C5H7NOS/c1-5(7)2-3-6-4-8/h7H,1-3H2
InChIKey
AVTFXFUQSRLQBD-UHFFFAOYSA-N
Compound name
4-isothiocyanatobut-1-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

129.02484 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.032116 124.6
[M+Na]+ 152.014058 132.0
[M-H]- 128.017564 125.2
[M+NH4]+ 147.058663 146.8
[M+K]+ 167.987998 129.9
[M+H-H2O]+ 112.022100 119.7
[M+HCOO]- 174.023041 143.9
[M+CH3COO]- 188.038691 172.1
[M+Na-2H]- 149.999506 127.6
[M]+ 129.02429142 125.3
[M]- 129.02538858 125.3
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

No patent data available for this compound.