CID 484342

10-ethyl-5h-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-one

Structural Information

Molecular Formula
C13H13N3O
SMILES
CCN1C2=CC=CC=C2NC(=O)C3=CC=CN31
InChI
InChI=1S/C13H13N3O/c1-2-15-11-7-4-3-6-10(11)14-13(17)12-8-5-9-16(12)15/h3-9H,2H2,1H3,(H,14,17)
InChIKey
IJGBTLBLHDYYJZ-UHFFFAOYSA-N
Compound name
10-ethyl-5H-pyrrolo[1,2-b][1,2,5]benzotriazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.10587 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.11315 150.1
[M+Na]+ 250.09509 159.4
[M-H]- 226.09859 152.3
[M+NH4]+ 245.13969 166.9
[M+K]+ 266.06903 157.4
[M+H-H2O]+ 210.10313 142.2
[M+HCOO]- 272.10407 167.0
[M+CH3COO]- 286.11972 161.6
[M+Na-2H]- 248.08054 155.5
[M]+ 227.10532 147.1
[M]- 227.10642 147.1
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.