CID 3071489

5,6-dihydro-6-(1,3-benzodioxol-5-yl)-3-methyl-4h-pyrrolo(1,2-a)thieno(3,2-f)(1,4)diazepine

Structural Information

Molecular Formula
C18H16N2O2S
SMILES
CC1=CSC2=C1CNC(C3=CC=CN32)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C18H16N2O2S/c1-11-9-23-18-13(11)8-19-17(14-3-2-6-20(14)18)12-4-5-15-16(7-12)22-10-21-15/h2-7,9,17,19H,8,10H2,1H3
InChIKey
LFEJUJZINYKKQE-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-5-methyl-3-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.09326 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.100536 174.6
[M+Na]+ 347.082478 185.6
[M-H]- 323.085984 184.8
[M+NH4]+ 342.127083 191.7
[M+K]+ 363.056418 184.4
[M+H-H2O]+ 307.090520 171.3
[M+HCOO]- 369.091461 188.2
[M+CH3COO]- 383.107111 186.5
[M+Na-2H]- 345.067926 173.6
[M]+ 324.09271142 177.3
[M]- 324.09380858 177.3
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.