CID 3001216

Chembl48014

Structural Information

Molecular Formula
C15H17N5S2
SMILES
C=CCNC(=S)NC1=CC=C(C=C1)C2=NNC(=S)N2CC=C
InChI
InChI=1S/C15H17N5S2/c1-3-9-16-14(21)17-12-7-5-11(6-8-12)13-18-19-15(22)20(13)10-4-2/h3-8H,1-2,9-10H2,(H,19,22)(H2,16,17,21)
InChIKey
BJLMNVZFEXTEAW-UHFFFAOYSA-N
Compound name
1-prop-2-enyl-3-[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.09253 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09981 174.7
[M+Na]+ 354.08175 183.4
[M-H]- 330.08525 176.4
[M+NH4]+ 349.12635 186.5
[M+K]+ 370.05569 173.5
[M+H-H2O]+ 314.08979 166.8
[M+HCOO]- 376.09073 185.3
[M+CH3COO]- 390.10638 208.3
[M+Na-2H]- 352.06720 172.6
[M]+ 331.09198 174.1
[M]- 331.09308 174.1
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.