CID 383801

Nsc672304

Structural Information

Molecular Formula
C19H18N4S
SMILES
CN1C2=CC=CC=C2N=C(C3=C1N(N=C3C4=CC=CC=C4)C)SC
InChI
InChI=1S/C19H18N4S/c1-22-15-12-8-7-11-14(15)20-18(24-3)16-17(21-23(2)19(16)22)13-9-5-4-6-10-13/h4-12H,1-3H3
InChIKey
WZMNFVIYQRHNTJ-UHFFFAOYSA-N
Compound name
1,10-dimethyl-4-methylsulfanyl-3-phenylpyrazolo[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1252 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13248 182.5
[M+Na]+ 357.11442 194.0
[M-H]- 333.11792 188.3
[M+NH4]+ 352.15902 195.6
[M+K]+ 373.08836 190.6
[M+H-H2O]+ 317.12246 173.1
[M+HCOO]- 379.12340 195.3
[M+CH3COO]- 393.13905 192.8
[M+Na-2H]- 355.09987 183.5
[M]+ 334.12465 184.6
[M]- 334.12575 184.6
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.