CID 390741

Nsc688500

Structural Information

Molecular Formula
C19H18N4O2S
SMILES
COC1=CC=C(C=C1)N2CC3=NC4=C(C5=C(S4)CCCC5)C(=O)N3N=C2
InChI
InChI=1S/C19H18N4O2S/c1-25-13-8-6-12(7-9-13)22-10-16-21-18-17(19(24)23(16)20-11-22)14-4-2-3-5-15(14)26-18/h6-9,11H,2-5,10H2,1H3
InChIKey
QZVYVLIWWXLUNM-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-17-thia-2,5,7,8-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.11505 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12233 184.3
[M+Na]+ 389.10427 195.6
[M-H]- 365.10777 188.8
[M+NH4]+ 384.14887 196.8
[M+K]+ 405.07821 188.5
[M+H-H2O]+ 349.11231 174.5
[M+HCOO]- 411.11325 194.5
[M+CH3COO]- 425.12890 193.9
[M+Na-2H]- 387.08972 187.3
[M]+ 366.11450 187.8
[M]- 366.11560 187.8
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

No patent data available for this compound.