CID 987146

Mmv008138

Structural Information

Molecular Formula
C18H14Cl2N2O2
SMILES
C1[C@H](N[C@@H](C2=C1C3=CC=CC=C3N2)C4=C(C=C(C=C4)Cl)Cl)C(=O)O
InChI
InChI=1S/C18H14Cl2N2O2/c19-9-5-6-11(13(20)7-9)16-17-12(8-15(22-16)18(23)24)10-3-1-2-4-14(10)21-17/h1-7,15-16,21-22H,8H2,(H,23,24)/t15-,16+/m0/s1
InChIKey
ZJDRIKAAFJMYGX-JKSUJKDBSA-N
Compound name
(1R,3S)-1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

360.04324 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.05052 179.5
[M+Na]+ 383.03246 195.5
[M+NH4]+ 378.07706 187.8
[M+K]+ 399.00640 188.7
[M-H]- 359.03596 182.4
[M+Na-2H]- 381.01791 184.9
[M]+ 360.04269 183.2
[M]- 360.04379 183.2
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

patents stripe