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

1
Patents

176.92477 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.932046 119.6
[M+Na]+ 199.913988 133.6
[M-H]- 175.917494 123.1
[M+NH4]+ 194.958593 141.8
[M+K]+ 215.887928 123.4
[M+H-H2O]+ 159.922030 114.1
[M+HCOO]- 221.922971 135.2
[M+CH3COO]- 235.938621 189.6
[M+Na-2H]- 197.899436 125.2
[M]+ 176.92422142 132.9
[M]- 176.92531858 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

patents stripe