CID 7153159

Dehydroabietyl isothiocyanate

Structural Information

Molecular Formula
C21H29NS
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN=C=S)C
InChI
InChI=1S/C21H29NS/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-22-14-23)10-5-11-21(18,19)4/h6,8,12,15,19H,5,7,9-11,13H2,1-4H3/t19-,20-,21+/m0/s1
InChIKey
AKTYQDWLPBOJTD-PCCBWWKXSA-N
Compound name
(1R,4aS,10aR)-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

327.20206 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.20934 175.9
[M+Na]+ 350.19128 181.3
[M-H]- 326.19478 180.7
[M+NH4]+ 345.23588 197.0
[M+K]+ 366.16522 176.0
[M+H-H2O]+ 310.19932 169.0
[M+HCOO]- 372.20026 186.8
[M+CH3COO]- 386.21591 216.0
[M+Na-2H]- 348.17673 178.1
[M]+ 327.20151 175.0
[M]- 327.20261 175.0
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