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 187.7
[M+Na]+ 374.09338 195.0
[M-H]- 350.09688 196.4
[M+NH4]+ 369.13798 204.6
[M+K]+ 390.06732 188.2
[M+H-H2O]+ 334.10142 186.3
[M+HCOO]- 396.10236 202.4
[M+CH3COO]- 410.11801 204.3
[M+Na-2H]- 372.07883 187.9
[M]+ 351.10361 185.0
[M]- 351.10471 185.0
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.