CID 15957481

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

Structural Information

Molecular Formula
C18H21FN2O2
SMILES
CCCC1(CCCC2C1NC3=C(C=CC(=C23)C#N)F)CC(=O)O
InChI
InChI=1S/C18H21FN2O2/c1-2-7-18(9-14(22)23)8-3-4-12-15-11(10-20)5-6-13(19)16(15)21-17(12)18/h5-6,12,17,21H,2-4,7-9H2,1H3,(H,22,23)
InChIKey
GZQQVMGJAQJKGT-UHFFFAOYSA-N
Compound name
2-(5-cyano-8-fluoro-1-propyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1587 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16598 175.1
[M+Na]+ 339.14792 185.1
[M-H]- 315.15142 174.3
[M+NH4]+ 334.19252 191.3
[M+K]+ 355.12186 175.4
[M+H-H2O]+ 299.15596 162.1
[M+HCOO]- 361.15690 184.5
[M+CH3COO]- 375.17255 214.1
[M+Na-2H]- 337.13337 175.0
[M]+ 316.15815 166.6
[M]- 316.15925 166.6
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.