CID 425333

Nsc172921

Structural Information

Molecular Formula
C15H11N2S
SMILES
C1=CC=C(C=C1)C2=CSC3=[N+]2C=C4N3C=CC=C4
InChI
InChI=1S/C15H11N2S/c1-2-6-12(7-3-1)14-11-18-15-16-9-5-4-8-13(16)10-17(14)15/h1-11H/q+1
InChIKey
CQQGNDRZIOZASY-UHFFFAOYSA-N
Compound name
5-phenyl-3-thia-1-aza-6-azoniatricyclo[6.4.0.02,6]dodeca-2(6),4,7,9,11-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0643 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07158 154.9
[M+Na]+ 274.05352 168.6
[M-H]- 250.05702 163.4
[M+NH4]+ 269.09812 176.0
[M+K]+ 290.02746 157.5
[M+H-H2O]+ 234.06156 150.9
[M+HCOO]- 296.06250 175.6
[M+CH3COO]- 310.07815 169.2
[M+Na-2H]- 272.03897 162.2
[M]+ 251.06375 159.7
[M]- 251.06485 159.7
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.