CID 374304

Nsc651833

Structural Information

Molecular Formula
C20H17Cl3N2O
SMILES
C1CC1CN2C(=O)CN3C(C3(Cl)Cl)(C4=C2C=CC(=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C20H17Cl3N2O/c21-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)20(22,23)25(19)12-18(26)24(17)11-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
InChIKey
GDBRNGAUUMNIRB-UHFFFAOYSA-N
Compound name
1,1,8-trichloro-5-(cyclopropylmethyl)-9b-phenyl-3H-azirino[1,2-d][1,4]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.04065 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.04793 186.9
[M+Na]+ 429.02987 196.2
[M-H]- 405.03337 191.9
[M+NH4]+ 424.07447 191.2
[M+K]+ 445.00381 195.3
[M+H-H2O]+ 389.03791 178.9
[M+HCOO]- 451.03885 188.2
[M+CH3COO]- 465.05450 192.8
[M+Na-2H]- 427.01532 187.6
[M]+ 406.04010 190.0
[M]- 406.04120 190.0
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

No patent data available for this compound.