CID 5712216

19495-08-0

Structural Information

Molecular Formula
C10H7NOS
SMILES
C1=CC=C(C=C1)/C=C/C(=O)N=C=S
InChI
InChI=1S/C10H7NOS/c12-10(11-8-13)7-6-9-4-2-1-3-5-9/h1-7H/b7-6+
InChIKey
MIQIHUSOWHSPPO-VOTSOKGWSA-N
Compound name
(E)-3-phenylprop-2-enoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

189.02484 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.03212 138.9
[M+Na]+ 212.01406 146.8
[M-H]- 188.01756 144.1
[M+NH4]+ 207.05866 159.4
[M+K]+ 227.98800 143.0
[M+H-H2O]+ 172.02210 132.6
[M+HCOO]- 234.02304 160.3
[M+CH3COO]- 248.03869 182.9
[M+Na-2H]- 209.99951 142.9
[M]+ 189.02429 140.2
[M]- 189.02539 140.2
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