CID 9947145

Dtxsid00668240

Structural Information

Molecular Formula
C22H25N3O2
SMILES
C[C@H](CC1=CC2=C(C(=C1)C#N)N(CC2)CCCOC(=O)C3=CC=CC=C3)N
InChI
InChI=1S/C22H25N3O2/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3/t16-/m1/s1
InChIKey
SPIYQPPDQNLNDT-MRXNPFEDSA-N
Compound name
3-[5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl]propyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

363.19467 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.201946 193.2
[M+Na]+ 386.183888 200.5
[M-H]- 362.187394 196.4
[M+NH4]+ 381.228493 204.6
[M+K]+ 402.157828 192.8
[M+H-H2O]+ 346.191930 177.5
[M+HCOO]- 408.192871 208.0
[M+CH3COO]- 422.208521 227.8
[M+Na-2H]- 384.169336 191.0
[M]+ 363.19412142 188.2
[M]- 363.19521858 188.2
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