CID 15957484

1h-carbazole-1-carboxylic acid, 5-cyano-2,3,4,4a,9,9a-hexahydro-8-methyl-1-propyl-

Structural Information

Molecular Formula
C18H22N2O2
SMILES
CCCC1(CCCC2C1NC3=C(C=CC(=C23)C#N)C)C(=O)O
InChI
InChI=1S/C18H22N2O2/c1-3-8-18(17(21)22)9-4-5-13-14-12(10-19)7-6-11(2)15(14)20-16(13)18/h6-7,13,16,20H,3-5,8-9H2,1-2H3,(H,21,22)
InChIKey
HQNHMRXVVWDTOT-UHFFFAOYSA-N
Compound name
5-cyano-8-methyl-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.16812 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17540 174.2
[M+Na]+ 321.15734 184.2
[M-H]- 297.16084 174.7
[M+NH4]+ 316.20194 191.1
[M+K]+ 337.13128 174.8
[M+H-H2O]+ 281.16538 162.1
[M+HCOO]- 343.16632 184.5
[M+CH3COO]- 357.18197 211.7
[M+Na-2H]- 319.14279 174.5
[M]+ 298.16757 166.7
[M]- 298.16867 166.7
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

No patent data available for this compound.