CID 135395219

(3s)-7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one

Structural Information

Molecular Formula
C29H25BrN2O2
SMILES
CN1C2=C(C=CC(=C2)Br)OC[C@@H](C1=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H25BrN2O2/c1-32-26-19-24(30)17-18-27(26)34-20-25(28(32)33)31-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-19,25,31H,20H2,1H3/t25-/m0/s1
InChIKey
CJABCPPCHHAGES-VWLOTQADSA-N
Compound name
(3S)-7-bromo-5-methyl-3-(tritylamino)-2,3-dihydro-1,5-benzoxazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

512.1099 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.11718 223.4
[M+Na]+ 535.09912 229.5
[M-H]- 511.10262 237.3
[M+NH4]+ 530.14372 230.4
[M+K]+ 551.07306 222.6
[M+H-H2O]+ 495.10716 219.9
[M+HCOO]- 557.10810 236.7
[M+CH3COO]- 571.12375 231.5
[M+Na-2H]- 533.08457 227.2
[M]+ 512.10935 235.9
[M]- 512.11045 235.9
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