CID 297796

Thiocyanic acid, 2-bromoallyl ester

Structural Information

Molecular Formula
C4H4BrNS
SMILES
C=C(CSC#N)Br
InChI
InChI=1S/C4H4BrNS/c1-4(5)2-7-3-6/h1-2H2
InChIKey
OJJNOLPRJFBIHN-UHFFFAOYSA-N
Compound name
2-bromoprop-2-enyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.92477 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.93205 119.6
[M+Na]+ 199.91399 133.6
[M-H]- 175.91749 123.1
[M+NH4]+ 194.95859 141.8
[M+K]+ 215.88793 123.4
[M+H-H2O]+ 159.92203 114.1
[M+HCOO]- 221.92297 135.2
[M+CH3COO]- 235.93862 189.6
[M+Na-2H]- 197.89944 125.2
[M]+ 176.92422 132.9
[M]- 176.92532 132.9
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.