CID 3005109

Nsc672303

Structural Information

Molecular Formula
C18H16N4S
SMILES
CCN1C2=CC=CC=C2NC(=S)C3=C(NN=C31)C4=CC=CC=C4
InChI
InChI=1S/C18H16N4S/c1-2-22-14-11-7-6-10-13(14)19-18(23)15-16(20-21-17(15)22)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,19,23)(H,20,21)
InChIKey
RPLNRJMURRFZDQ-UHFFFAOYSA-N
Compound name
10-ethyl-3-phenyl-2,5-dihydropyrazolo[3,4-b][1,5]benzodiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.10956 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11684 178.0
[M+Na]+ 343.09878 187.6
[M-H]- 319.10228 180.7
[M+NH4]+ 338.14338 189.8
[M+K]+ 359.07272 182.5
[M+H-H2O]+ 303.10682 169.2
[M+HCOO]- 365.10776 187.3
[M+CH3COO]- 379.12341 186.7
[M+Na-2H]- 341.08423 178.8
[M]+ 320.10901 174.4
[M]- 320.11011 174.4
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.