CID 3087223

Brn 5538600

Structural Information

Molecular Formula
C14H15N3
SMILES
CC1=NC2=C(C3=C(C=C2)C=C(N3)C)N=C(C1)C
InChI
InChI=1S/C14H15N3/c1-8-6-9(2)17-14-12(15-8)5-4-11-7-10(3)16-13(11)14/h4-5,7,16H,6H2,1-3H3
InChIKey
SAMLPJHOPRHIOW-UHFFFAOYSA-N
Compound name
2,4,9-trimethyl-3,10-dihydropyrrolo[3,2-i][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.1266 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.13388 150.7
[M+Na]+ 248.11582 162.3
[M-H]- 224.11932 153.8
[M+NH4]+ 243.16042 168.3
[M+K]+ 264.08976 159.9
[M+H-H2O]+ 208.12386 143.3
[M+HCOO]- 270.12480 169.7
[M+CH3COO]- 284.14045 163.2
[M+Na-2H]- 246.10127 156.8
[M]+ 225.12605 150.4
[M]- 225.12715 150.4
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.