CID 2929036

617697-22-0

Structural Information

Molecular Formula
C15H15N5O2S
SMILES
COCCN1C2=C(C=C(C1=N)C(=S)N)C(=O)N3C=CC=CC3=N2
InChI
InChI=1S/C15H15N5O2S/c1-22-7-6-20-12(16)9(13(17)23)8-10-14(20)18-11-4-2-3-5-19(11)15(10)21/h2-5,8,16H,6-7H2,1H3,(H2,17,23)
InChIKey
XTTXTQHMXRTYMZ-UHFFFAOYSA-N
Compound name
6-imino-7-(2-methoxyethyl)-2-oxo-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

329.09464 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10192 173.3
[M+Na]+ 352.08386 185.0
[M-H]- 328.08736 175.3
[M+NH4]+ 347.12846 185.6
[M+K]+ 368.05780 177.9
[M+H-H2O]+ 312.09190 164.8
[M+HCOO]- 374.09284 188.9
[M+CH3COO]- 388.10849 183.8
[M+Na-2H]- 350.06931 179.0
[M]+ 329.09409 177.8
[M]- 329.09519 177.8
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.