CID 3131373

330957-99-8

Structural Information

Molecular Formula
C24H25F3N2O
SMILES
CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC=CC=C4C(F)(F)F)C(=O)CC(C3)(C)C
InChI
InChI=1S/C24H25F3N2O/c1-13-9-17-18(10-14(13)2)29-22(15-7-5-6-8-16(15)24(25,26)27)21-19(28-17)11-23(3,4)12-20(21)30/h5-10,22,28-29H,11-12H2,1-4H3
InChIKey
BWJAZSVXINQMIY-UHFFFAOYSA-N
Compound name
2,3,9,9-tetramethyl-6-[2-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1919 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.19918 199.4
[M+Na]+ 437.18112 208.0
[M-H]- 413.18462 200.4
[M+NH4]+ 432.22572 210.1
[M+K]+ 453.15506 203.4
[M+H-H2O]+ 397.18916 188.7
[M+HCOO]- 459.19010 205.5
[M+CH3COO]- 473.20575 206.0
[M+Na-2H]- 435.16657 199.4
[M]+ 414.19135 190.1
[M]- 414.19245 190.1
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.