CID 29983078

125656-82-8

Structural Information

Molecular Formula
C16H13N3O2S
SMILES
CC1=CN2C(=C(C1=O)C)C(=S)N3C2=NC4=C3C=CC(=C4)OC
InChI
InChI=1S/C16H13N3O2S/c1-8-7-18-13(9(2)14(8)20)15(22)19-12-5-4-10(21-3)6-11(12)17-16(18)19/h4-7H,1-3H3
InChIKey
ZHCRAWLAWCUHBF-UHFFFAOYSA-N
Compound name
5-methoxy-12,14-dimethyl-16-sulfanylidene-1,8,10-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2(7),3,5,8,11,14-hexaen-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07285 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08013 172.9
[M+Na]+ 334.06207 189.7
[M+NH4]+ 329.10667 181.5
[M+K]+ 350.03601 183.3
[M-H]- 310.06557 175.0
[M+Na-2H]- 332.04752 176.9
[M]+ 311.07230 176.6
[M]- 311.07340 176.6
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.