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

9
Patents

189.06122 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.06850 136.7
[M+Na]+ 212.05044 144.2
[M-H]- 188.05394 142.3
[M+NH4]+ 207.09504 158.5
[M+K]+ 228.02438 140.3
[M+H-H2O]+ 172.05848 130.7
[M+HCOO]- 234.05942 155.4
[M+CH3COO]- 248.07507 185.4
[M+Na-2H]- 210.03589 142.4
[M]+ 189.06067 135.7
[M]- 189.06177 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