CID 3044174

1h-indole-3-methanamine, n-butyl-5-methoxy-2-methyl-1-phenyl-, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C21H26N2O
SMILES
CCCCNCC1=C(N(C2=C1C=C(C=C2)OC)C3=CC=CC=C3)C
InChI
InChI=1S/C21H26N2O/c1-4-5-13-22-15-20-16(2)23(17-9-7-6-8-10-17)21-12-11-18(24-3)14-19(20)21/h6-12,14,22H,4-5,13,15H2,1-3H3
InChIKey
SBWOQGAMDLMASL-UHFFFAOYSA-N
Compound name
N-[(5-methoxy-2-methyl-1-phenylindol-3-yl)methyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2045 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.211776 179.6
[M+Na]+ 345.193718 188.2
[M-H]- 321.197224 186.3
[M+NH4]+ 340.238323 195.7
[M+K]+ 361.167658 182.3
[M+H-H2O]+ 305.201760 170.8
[M+HCOO]- 367.202701 203.5
[M+CH3COO]- 381.218351 214.2
[M+Na-2H]- 343.179166 182.8
[M]+ 322.20395142 184.9
[M]- 322.20504858 184.9
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.