CID 10026128

629664-81-9

Structural Information

Molecular Formula
C25H24F2N2O3
SMILES
CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKey
INASOKQDNHHMRE-UHFFFAOYSA-N
Compound name
propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

399
Patents

438.1755 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.18278 201.4
[M+Na]+ 461.16472 210.6
[M-H]- 437.16822 206.2
[M+NH4]+ 456.20932 213.3
[M+K]+ 477.13866 208.2
[M+H-H2O]+ 421.17276 192.2
[M+HCOO]- 483.17370 214.0
[M+CH3COO]- 497.18935 209.9
[M+Na-2H]- 459.15017 199.2
[M]+ 438.17495 200.5
[M]- 438.17605 200.5
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