CID 3048699

Brn 0543600

Structural Information

Molecular Formula
C16H15N3O
SMILES
CC1=C(C(=CC=C1)C)N2C=NNC3=CC=CC=C3C2=O
InChI
InChI=1S/C16H15N3O/c1-11-6-5-7-12(2)15(11)19-10-17-18-14-9-4-3-8-13(14)16(19)20/h3-10,18H,1-2H3
InChIKey
MDJZDMHRHRGSLE-UHFFFAOYSA-N
Compound name
4-(2,6-dimethylphenyl)-1H-1,2,4-benzotriazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.12152 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.12880 162.6
[M+Na]+ 288.11074 176.4
[M+NH4]+ 283.15534 169.5
[M+K]+ 304.08468 170.1
[M-H]- 264.11424 165.5
[M+Na-2H]- 286.09619 170.1
[M]+ 265.12097 165.5
[M]- 265.12207 165.5
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.