CID 3087221

Brn 5549171

Structural Information

Molecular Formula
C16H19N3
SMILES
CCC1=C(NC2=C1C=CC3=C2N=C(CC(=N3)C)C)C
InChI
InChI=1S/C16H19N3/c1-5-12-11(4)19-15-13(12)6-7-14-16(15)18-10(3)8-9(2)17-14/h6-7,19H,5,8H2,1-4H3
InChIKey
NCHCQFGJPCMQLI-UHFFFAOYSA-N
Compound name
8-ethyl-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

253.1579 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.16518 159.9
[M+Na]+ 276.14712 171.5
[M-H]- 252.15062 163.1
[M+NH4]+ 271.19172 176.7
[M+K]+ 292.12106 168.8
[M+H-H2O]+ 236.15516 152.4
[M+HCOO]- 298.15610 178.2
[M+CH3COO]- 312.17175 171.9
[M+Na-2H]- 274.13257 164.2
[M]+ 253.15735 160.7
[M]- 253.15845 160.7
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.