CID 3001015

Nsc656358

Structural Information

Molecular Formula
C15H15N7OS
SMILES
CCOC1=NN(C=N1)C2=CC=C(C=C2)NC(=S)NC3=NC=CN=C3
InChI
InChI=1S/C15H15N7OS/c1-2-23-14-18-10-22(21-14)12-5-3-11(4-6-12)19-15(24)20-13-9-16-7-8-17-13/h3-10H,2H2,1H3,(H2,17,19,20,24)
InChIKey
IRSVPNOYCCTXCG-UHFFFAOYSA-N
Compound name
1-[4-(3-ethoxy-1,2,4-triazol-1-yl)phenyl]-3-pyrazin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10587 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11315 175.4
[M+Na]+ 364.09509 184.0
[M-H]- 340.09859 179.7
[M+NH4]+ 359.13969 183.8
[M+K]+ 380.06903 177.4
[M+H-H2O]+ 324.10313 164.6
[M+HCOO]- 386.10407 191.7
[M+CH3COO]- 400.11972 184.8
[M+Na-2H]- 362.08054 179.2
[M]+ 341.10532 177.3
[M]- 341.10642 177.3
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.