CID 3795311

618077-90-0

Structural Information

Molecular Formula
C18H15N5O2S
SMILES
CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)C(=S)N)C=C1
InChI
InChI=1S/C18H15N5O2S/c1-10-4-5-14-21-17-13(18(24)22(14)8-10)7-12(16(20)26)15(19)23(17)9-11-3-2-6-25-11/h2-8,19H,9H2,1H3,(H2,20,26)
InChIKey
KMAFBTUXTREYLR-UHFFFAOYSA-N
Compound name
7-(furan-2-ylmethyl)-6-imino-13-methyl-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

365.09464 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10192 185.9
[M+Na]+ 388.08386 199.0
[M-H]- 364.08736 192.7
[M+NH4]+ 383.12846 197.3
[M+K]+ 404.05780 192.1
[M+H-H2O]+ 348.09190 177.5
[M+HCOO]- 410.09284 202.1
[M+CH3COO]- 424.10849 196.9
[M+Na-2H]- 386.06931 189.0
[M]+ 365.09409 191.0
[M]- 365.09519 191.0
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.