CID 15958364

Ethyl (e)-3-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-prop-2-enoate

Structural Information

Molecular Formula
C21H17FN2O3
SMILES
CCOC(=O)/C(=C(\C#N)/C1=CN(C2=CC=CC=C21)CC3=CC=C(C=C3)F)/O
InChI
InChI=1S/C21H17FN2O3/c1-2-27-21(26)20(25)17(11-23)18-13-24(19-6-4-3-5-16(18)19)12-14-7-9-15(22)10-8-14/h3-10,13,25H,2,12H2,1H3/b20-17-
InChIKey
WSQYUNXHBUKGAP-JZJYNLBNSA-N
Compound name
ethyl (E)-3-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1223 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12958 191.2
[M+Na]+ 387.11152 200.9
[M-H]- 363.11502 193.3
[M+NH4]+ 382.15612 202.4
[M+K]+ 403.08546 192.9
[M+H-H2O]+ 347.11956 175.3
[M+HCOO]- 409.12050 205.6
[M+CH3COO]- 423.13615 222.2
[M+Na-2H]- 385.09697 189.4
[M]+ 364.12175 187.3
[M]- 364.12285 187.3
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

No patent data available for this compound.