CID 3864452

618410-14-3

Structural Information

Molecular Formula
C19H16N6OS
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)C(=S)N
InChI
InChI=1S/C19H16N6OS/c1-11-4-3-7-24-17(11)23-18-14(19(24)26)8-13(16(21)27)15(20)25(18)10-12-5-2-6-22-9-12/h2-9,20H,10H2,1H3,(H2,21,27)
InChIKey
ULVMORAGAOJJGT-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-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

376.11063 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11791 189.1
[M+Na]+ 399.09985 201.6
[M-H]- 375.10335 193.2
[M+NH4]+ 394.14445 197.9
[M+K]+ 415.07379 192.0
[M+H-H2O]+ 359.10789 179.1
[M+HCOO]- 421.10883 203.2
[M+CH3COO]- 435.12448 198.5
[M+Na-2H]- 397.08530 194.7
[M]+ 376.11008 191.9
[M]- 376.11118 191.9
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.