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]+ 281.110696 167.3
[M+Na]+ 303.092638 177.3
[M-H]- 279.096144 174.6
[M+NH4]+ 298.137243 185.8
[M+K]+ 319.066578 173.9
[M+H-H2O]+ 263.100680 161.5
[M+HCOO]- 325.101621 182.8
[M+CH3COO]- 339.117271 179.0
[M+Na-2H]- 301.078086 167.7
[M]+ 280.10287142 166.8
[M]- 280.10396858 166.8
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.