CID 19699468

2-isothiocyanato-1,2,3,4-tetrahydronaphthalene

Structural Information

Molecular Formula
C11H11NS
SMILES
C1CC2=CC=CC=C2CC1N=C=S
InChI
InChI=1S/C11H11NS/c13-8-12-11-6-5-9-3-1-2-4-10(9)7-11/h1-4,11H,5-7H2
InChIKey
CPDCVJRPTNSVTC-UHFFFAOYSA-N
Compound name
2-isothiocyanato-1,2,3,4-tetrahydronaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

189.06122 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.068496 136.7
[M+Na]+ 212.050438 144.2
[M-H]- 188.053944 142.3
[M+NH4]+ 207.095043 158.5
[M+K]+ 228.024378 140.3
[M+H-H2O]+ 172.058480 130.7
[M+HCOO]- 234.059421 155.4
[M+CH3COO]- 248.075071 185.4
[M+Na-2H]- 210.035886 142.4
[M]+ 189.06067142 135.7
[M]- 189.06176858 135.7
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