CID 15957482

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

Structural Information

Molecular Formula
C19H21N3O2
SMILES
CCCC1(CCCC2C1NC3=C(C=CC(=C23)C#N)C#N)CC(=O)O
InChI
InChI=1S/C19H21N3O2/c1-2-7-19(9-15(23)24)8-3-4-14-16-12(10-20)5-6-13(11-21)17(16)22-18(14)19/h5-6,14,18,22H,2-4,7-9H2,1H3,(H,23,24)
InChIKey
SHDANFSCIIEZGD-UHFFFAOYSA-N
Compound name
2-(5,8-dicyano-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

323.1634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.170676 183.6
[M+Na]+ 346.152618 194.1
[M-H]- 322.156124 184.7
[M+NH4]+ 341.197223 195.2
[M+K]+ 362.126558 183.3
[M+H-H2O]+ 306.160660 168.7
[M+HCOO]- 368.161601 189.1
[M+CH3COO]- 382.177251 229.9
[M+Na-2H]- 344.138066 182.1
[M]+ 323.16285142 173.8
[M]- 323.16394858 173.8
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.