CID 377493

Nsc658961

Structural Information

Molecular Formula
C19H21N3O
SMILES
CC1(CC2(N(C3=CC=CC=C3N1)C(=NO2)C4=CC=CC=C4)C)C
InChI
InChI=1S/C19H21N3O/c1-18(2)13-19(3)22(16-12-8-7-11-15(16)20-18)17(21-23-19)14-9-5-4-6-10-14/h4-12,20H,13H2,1-3H3
InChIKey
JKRZHBNLPINNHO-UHFFFAOYSA-N
Compound name
3a,5,5-trimethyl-1-phenyl-4,6-dihydro-[1,2,4]oxadiazolo[4,5-a][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.16846 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17574 174.6
[M+Na]+ 330.15768 183.9
[M-H]- 306.16118 180.2
[M+NH4]+ 325.20228 190.3
[M+K]+ 346.13162 180.8
[M+H-H2O]+ 290.16572 164.3
[M+HCOO]- 352.16666 188.4
[M+CH3COO]- 366.18231 184.6
[M+Na-2H]- 328.14313 179.8
[M]+ 307.16791 171.4
[M]- 307.16901 171.4
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.