CID 29983080

125656-83-9

Structural Information

Molecular Formula
C16H13N3O2S
SMILES
CC1=CN2C(=C(C1=O)C)C(=S)N3C2=NC4=C3C=C(C=C4)OC
InChI
InChI=1S/C16H13N3O2S/c1-8-7-18-13(9(2)14(8)20)15(22)19-12-6-10(21-3)4-5-11(12)17-16(18)19/h4-7H,1-3H3
InChIKey
WYBVBNOWEQJIER-UHFFFAOYSA-N
Compound name
4-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

2
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 172.0
[M+Na]+ 334.06207 189.4
[M-H]- 310.06557 177.8
[M+NH4]+ 329.10667 191.8
[M+K]+ 350.03601 183.1
[M+H-H2O]+ 294.07011 166.4
[M+HCOO]- 356.07105 190.0
[M+CH3COO]- 370.08670 186.0
[M+Na-2H]- 332.04752 173.6
[M]+ 311.07230 183.7
[M]- 311.07340 183.7
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

patents stripe