CID 3071481

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

Structural Information

Molecular Formula
C17H16N2S
SMILES
CC1=CSC2=C1CNC(C3=CC=CN32)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2S/c1-12-11-20-17-14(12)10-18-16(13-6-3-2-4-7-13)15-8-5-9-19(15)17/h2-9,11,16,18H,10H2,1H3
InChIKey
TYNBIJAMDQFXTM-UHFFFAOYSA-N
Compound name
5-methyl-9-phenyl-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

280.10342 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11070 164.1
[M+Na]+ 303.09264 176.6
[M+NH4]+ 298.13724 173.4
[M+K]+ 319.06658 171.0
[M-H]- 279.09614 168.2
[M+Na-2H]- 301.07809 170.5
[M]+ 280.10287 167.7
[M]- 280.10397 167.7
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.