CID 3671459

617697-26-4

Structural Information

Molecular Formula
C15H13N5OS
SMILES
C=CCN1C2=C(C=C(C1=N)C(=S)N)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C15H13N5OS/c1-2-6-20-12(16)9(13(17)22)8-10-14(20)18-11-5-3-4-7-19(11)15(10)21/h2-5,7-8,16H,1,6H2,(H2,17,22)
InChIKey
YOQYLEINLXMYQT-UHFFFAOYSA-N
Compound name
6-imino-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.08408 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09136 169.6
[M+Na]+ 334.07330 182.0
[M-H]- 310.07680 171.8
[M+NH4]+ 329.11790 182.8
[M+K]+ 350.04724 173.6
[M+H-H2O]+ 294.08134 161.4
[M+HCOO]- 356.08228 185.3
[M+CH3COO]- 370.09793 180.5
[M+Na-2H]- 332.05875 175.1
[M]+ 311.08353 172.1
[M]- 311.08463 172.1
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.