CID 22051600

6jbg8wna2j

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C21H22N2O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(24)25/h2-11,22-23H,12-14H2,1H3,(H,24,25)/b11-10+
InChIKey
XVXVAVCOKYEXMZ-ZHACJKMWSA-N
Compound name
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

334.16812 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 181.0
[M+Na]+ 357.15734 187.9
[M-H]- 333.16084 184.8
[M+NH4]+ 352.20194 194.5
[M+K]+ 373.13128 180.3
[M+H-H2O]+ 317.16538 172.6
[M+HCOO]- 379.16632 201.4
[M+CH3COO]- 393.18197 209.1
[M+Na-2H]- 355.14279 183.0
[M]+ 334.16757 181.5
[M]- 334.16867 181.5
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