CID 15957486

8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,4a,9,9a-hexahydrocarbazole-1-carboxylic acid

Structural Information

Molecular Formula
C17H19ClF3NO2
SMILES
CCCC1(CCCC2C1NC3=C(C=CC(=C23)C(F)(F)F)Cl)C(=O)O
InChI
InChI=1S/C17H19ClF3NO2/c1-2-7-16(15(23)24)8-3-4-9-12-10(17(19,20)21)5-6-11(18)13(12)22-14(9)16/h5-6,9,14,22H,2-4,7-8H2,1H3,(H,23,24)
InChIKey
BUPXCACUPZIUDQ-UHFFFAOYSA-N
Compound name
8-chloro-1-propyl-5-(trifluoromethyl)-2,3,4,4a,9,9a-hexahydrocarbazole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.10565 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11293 181.6
[M+Na]+ 384.09487 190.3
[M-H]- 360.09837 178.6
[M+NH4]+ 379.13947 198.7
[M+K]+ 400.06881 182.4
[M+H-H2O]+ 344.10291 174.5
[M+HCOO]- 406.10385 185.4
[M+CH3COO]- 420.11950 208.9
[M+Na-2H]- 382.08032 181.3
[M]+ 361.10510 176.9
[M]- 361.10620 176.9
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.