CID 3071477

137052-88-1

Structural Information

Molecular Formula
C19H17N3O2S
SMILES
C1CC2=C(C1)SC3=C2CNC(C4=CC=CN43)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C19H17N3O2S/c23-22(24)13-8-6-12(7-9-13)18-16-4-2-10-21(16)19-15(11-20-18)14-3-1-5-17(14)25-19/h2,4,6-10,18,20H,1,3,5,11H2
InChIKey
YHEJZTDMNFIBAP-UHFFFAOYSA-N
Compound name
7-(4-nitrophenyl)-16-thia-2,8-diazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,11(15)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.10416 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11144 181.8
[M+Na]+ 374.09338 192.4
[M+NH4]+ 369.13798 190.2
[M+K]+ 390.06732 191.7
[M-H]- 350.09688 186.2
[M+Na-2H]- 372.07883 185.2
[M]+ 351.10361 184.9
[M]- 351.10471 184.9
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.