CID 3071488

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

Structural Information

Molecular Formula
C19H20N2O2S
SMILES
CC1=CSC2=C1CNC(C3=CC=CN32)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C19H20N2O2S/c1-12-11-24-19-14(12)10-20-18(15-5-4-8-21(15)19)13-6-7-16(22-2)17(9-13)23-3/h4-9,11,18,20H,10H2,1-3H3
InChIKey
JQMJMGSGQWTBDW-UHFFFAOYSA-N
Compound name
9-(3,4-dimethoxyphenyl)-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

340.12454 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13182 182.9
[M+Na]+ 363.11376 192.9
[M-H]- 339.11726 190.5
[M+NH4]+ 358.15836 199.3
[M+K]+ 379.08770 190.8
[M+H-H2O]+ 323.12180 177.0
[M+HCOO]- 385.12274 197.9
[M+CH3COO]- 399.13839 193.9
[M+Na-2H]- 361.09921 181.4
[M]+ 340.12399 186.3
[M]- 340.12509 186.3
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.