CID 3071471

4h-(1)benzothieno(3,2-f)pyrrolo(1,2-a)(1,4)diazepine, 5,6,7,8,9,10-hexahydro-4-(3-methoxyphenyl)-

Structural Information

Molecular Formula
C21H22N2OS
SMILES
COC1=CC=CC(=C1)C2C3=CC=CN3C4=C(CN2)C5=C(S4)CCCC5
InChI
InChI=1S/C21H22N2OS/c1-24-15-7-4-6-14(12-15)20-18-9-5-11-23(18)21-17(13-22-20)16-8-2-3-10-19(16)25-21/h4-7,9,11-12,20,22H,2-3,8,10,13H2,1H3
InChIKey
LHTJIRMYTXFCQU-UHFFFAOYSA-N
Compound name
7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1453 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.15258 182.7
[M+Na]+ 373.13452 194.4
[M+NH4]+ 368.17912 191.9
[M+K]+ 389.10846 188.5
[M-H]- 349.13802 187.0
[M+Na-2H]- 371.11997 187.2
[M]+ 350.14475 186.2
[M]- 350.14585 186.2
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.