CID 3038733

1h-cyclohepta(b)pyridine-1-propanamide, n-(2-chloro-6-methylphenyl)decahydro-, cis-, ethanedioate (1:1)

Structural Information

Molecular Formula
C20H29ClN2O
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)CCN2CCC[C@H]3[C@@H]2CCCCC3
InChI
InChI=1S/C20H29ClN2O/c1-15-7-5-10-17(21)20(15)22-19(24)12-14-23-13-6-9-16-8-3-2-4-11-18(16)23/h5,7,10,16,18H,2-4,6,8-9,11-14H2,1H3,(H,22,24)/t16-,18-/m0/s1
InChIKey
QUCVZHBNRINCIP-WMZOPIPTSA-N
Compound name
3-[(4aS,9aS)-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridin-1-yl]-N-(2-chloro-6-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.19684 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20412 183.7
[M+Na]+ 371.18606 186.5
[M-H]- 347.18956 188.7
[M+NH4]+ 366.23066 196.2
[M+K]+ 387.16000 184.8
[M+H-H2O]+ 331.19410 175.4
[M+HCOO]- 393.19504 193.3
[M+CH3COO]- 407.21069 191.3
[M+Na-2H]- 369.17151 183.2
[M]+ 348.19629 176.8
[M]- 348.19739 176.8
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.