CID 57393850

Chembl1917149

Structural Information

Molecular Formula
C12H13N5OS2
SMILES
CC(=NNC(=S)NC1=CC=CC(=C1)C2=NNC(=S)O2)C
InChI
InChI=1S/C12H13N5OS2/c1-7(2)14-16-11(19)13-9-5-3-4-8(6-9)10-15-17-12(20)18-10/h3-6H,1-2H3,(H,17,20)(H2,13,16,19)
InChIKey
KCZAKHHZLKLBIT-UHFFFAOYSA-N
Compound name
1-(propan-2-ylideneamino)-3-[3-(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

307.05615 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.06343 168.5
[M+Na]+ 330.04537 176.5
[M-H]- 306.04887 173.6
[M+NH4]+ 325.08997 181.2
[M+K]+ 346.01931 170.6
[M+H-H2O]+ 290.05341 160.5
[M+HCOO]- 352.05435 181.8
[M+CH3COO]- 366.07000 206.2
[M+Na-2H]- 328.03082 169.2
[M]+ 307.05560 168.7
[M]- 307.05670 168.7
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.