CID 135607300

303059-31-6

Structural Information

Molecular Formula
C15H17N5O2S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C(=CNC2=S)/C(=N/NC(=S)N)/C
InChI
InChI=1S/C15H17N5O2S2/c1-3-22-11-6-4-10(5-7-11)20-13(21)12(8-17-15(20)24)9(2)18-19-14(16)23/h4-8H,3H2,1-2H3,(H,17,24)(H3,16,19,23)/b18-9+
InChIKey
SVOMLRQIIGMKII-GIJQJNRQSA-N
Compound name
[(E)-1-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.08237 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08965 180.3
[M+Na]+ 386.07159 187.7
[M-H]- 362.07509 183.6
[M+NH4]+ 381.11619 189.8
[M+K]+ 402.04553 179.2
[M+H-H2O]+ 346.07963 171.4
[M+HCOO]- 408.08057 191.9
[M+CH3COO]- 422.09622 219.2
[M+Na-2H]- 384.05704 180.0
[M]+ 363.08182 180.5
[M]- 363.08292 180.5
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.