CID 363403

Nsc628307

Structural Information

Molecular Formula
C23H22N2O6S2
SMILES
COC1=C(C=C2C(=C1)C=CN=C2C(=C3SCCS3)C4=CC(=C(C=C4[N+](=O)[O-])OC)OC)OC
InChI
InChI=1S/C23H22N2O6S2/c1-28-17-9-13-5-6-24-22(14(13)10-18(17)29-2)21(23-32-7-8-33-23)15-11-19(30-3)20(31-4)12-16(15)25(26)27/h5-6,9-12H,7-8H2,1-4H3
InChIKey
YPMQCKVVHQNNBX-UHFFFAOYSA-N
Compound name
1-[(4,5-dimethoxy-2-nitrophenyl)-(1,3-dithiolan-2-ylidene)methyl]-6,7-dimethoxyisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.09192 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.09920 211.9
[M+Na]+ 509.08114 216.1
[M-H]- 485.08464 220.3
[M+NH4]+ 504.12574 219.9
[M+K]+ 525.05508 207.1
[M+H-H2O]+ 469.08918 207.6
[M+HCOO]- 531.09012 221.1
[M+CH3COO]- 545.10577 229.1
[M+Na-2H]- 507.06659 211.8
[M]+ 486.09137 215.9
[M]- 486.09247 215.9
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.