CID 108629

Einecs 259-366-7

Structural Information

Molecular Formula
C17H13N2S2
SMILES
C1C[N+]2=C(C=C3N1C4=CC=CC=C4S3)SC5=CC=CC=C52
InChI
InChI=1S/C17H13N2S2/c1-3-7-14-12(5-1)18-9-10-19-13-6-2-4-8-15(13)21-17(19)11-16(18)20-14/h1-8,11H,9-10H2/q+1
InChIKey
ZYKGJQDZRBRTOO-UHFFFAOYSA-N
Compound name
4,21-dithia-14-aza-11-azoniapentacyclo[12.7.0.03,11.05,10.015,20]henicosa-1,3(11),5,7,9,15,17,19-octaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

309.052 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05928 172.4
[M+Na]+ 332.04122 184.0
[M-H]- 308.04472 179.7
[M+NH4]+ 327.08582 192.3
[M+K]+ 348.01516 175.6
[M+H-H2O]+ 292.04926 171.1
[M+HCOO]- 354.05020 182.7
[M+CH3COO]- 368.06585 183.7
[M+Na-2H]- 330.02667 177.0
[M]+ 309.05145 173.8
[M]- 309.05255 173.8
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

patents stripe