CID 1676149

Chembl1917125

Structural Information

Molecular Formula
C12H12N4OS2
SMILES
C=CCNC(=S)NC1=CC=C(C=C1)C2=NNC(=S)O2
InChI
InChI=1S/C12H12N4OS2/c1-2-7-13-11(18)14-9-5-3-8(4-6-9)10-15-16-12(19)17-10/h2-6H,1,7H2,(H,16,19)(H2,13,14,18)
InChIKey
KCFJPMHEWTVKAX-UHFFFAOYSA-N
Compound name
1-prop-2-enyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.04526 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05254 163.6
[M+Na]+ 315.03448 172.5
[M-H]- 291.03798 167.4
[M+NH4]+ 310.07908 176.8
[M+K]+ 331.00842 165.4
[M+H-H2O]+ 275.04252 156.4
[M+HCOO]- 337.04346 175.7
[M+CH3COO]- 351.05911 174.0
[M+Na-2H]- 313.01993 164.1
[M]+ 292.04471 163.5
[M]- 292.04581 163.5
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.