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 162.4
[M+Na]+ 288.11074 171.2
[M-H]- 264.11424 166.4
[M+NH4]+ 283.15534 174.9
[M+K]+ 304.08468 169.5
[M+H-H2O]+ 248.11878 153.2
[M+HCOO]- 310.11972 178.9
[M+CH3COO]- 324.13537 172.9
[M+Na-2H]- 286.09619 167.7
[M]+ 265.12097 158.6
[M]- 265.12207 158.6
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.