CID 25109021

Schembl13209856

Structural Information

Molecular Formula
C26H18FNO2
SMILES
C1=CC=C(C=C1)CN2C3=C(C4=CC=CC=C4C=C3)C(=C2C(=O)O)C5=CC=CC=C5F
InChI
InChI=1S/C26H18FNO2/c27-21-13-7-6-12-20(21)24-23-19-11-5-4-10-18(19)14-15-22(23)28(25(24)26(29)30)16-17-8-2-1-3-9-17/h1-15H,16H2,(H,29,30)
InChIKey
QKLFOAIEUUZBRH-UHFFFAOYSA-N
Compound name
3-benzyl-1-(2-fluorophenyl)benzo[e]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

395.13217 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13945 196.0
[M+Na]+ 418.12139 205.7
[M-H]- 394.12489 204.4
[M+NH4]+ 413.16599 208.4
[M+K]+ 434.09533 197.1
[M+H-H2O]+ 378.12943 184.9
[M+HCOO]- 440.13037 214.3
[M+CH3COO]- 454.14602 205.8
[M+Na-2H]- 416.10684 197.7
[M]+ 395.13162 197.0
[M]- 395.13272 197.0
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

patents stripe