CID 75815

3-phenylpropyl isothiocyanate

Structural Information

Molecular Formula
C10H11NS
SMILES
C1=CC=C(C=C1)CCCN=C=S
InChI
InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey
GRUOGLPIAPZLHJ-UHFFFAOYSA-N
Compound name
3-isothiocyanatopropylbenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

213
Patents

177.06122 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06850 136.1
[M+Na]+ 200.05044 143.7
[M-H]- 176.05394 141.1
[M+NH4]+ 195.09504 157.3
[M+K]+ 216.02438 140.2
[M+H-H2O]+ 160.05848 129.8
[M+HCOO]- 222.05942 157.9
[M+CH3COO]- 236.07507 183.3
[M+Na-2H]- 198.03589 141.2
[M]+ 177.06067 138.2
[M]- 177.06177 138.2
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