CID 495580

Nsc660370

Structural Information

Molecular Formula
C21H31N
SMILES
CC1CCC(C23C1CCC(C2CCC(=C3)C)(C)[N+]#[C-])C(=C)C
InChI
InChI=1S/C21H31N/c1-14(2)17-9-8-16(4)18-11-12-20(5,22-6)19-10-7-15(3)13-21(17,18)19/h13,16-19H,1,7-12H2,2-5H3
InChIKey
JXYZWVNPOCRINV-UHFFFAOYSA-N
Compound name
7-isocyano-4,7,10-trimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,7a,8,9-decahydrobenzo[j]naphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.24564 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.25292 179.8
[M+Na]+ 320.23486 187.5
[M-H]- 296.23836 182.8
[M+NH4]+ 315.27946 198.2
[M+K]+ 336.20880 172.8
[M+H-H2O]+ 280.24290 172.3
[M+HCOO]- 342.24384 187.7
[M+CH3COO]- 356.25949 210.0
[M+Na-2H]- 318.22031 180.2
[M]+ 297.24509 166.0
[M]- 297.24619 166.0
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

No patent data available for this compound.