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

11
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

literature stripe

Patent stripe

patents stripe