CID 3002889

Vb

Structural Information

Molecular Formula
C17H17N5S2
SMILES
CCNC1=NN=C(S1)C2=CC=C(C=C2)NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C17H17N5S2/c1-2-18-17-22-21-15(24-17)12-8-10-14(11-9-12)20-16(23)19-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,22)(H2,19,20,23)
InChIKey
CUWYZDRREWBUEC-UHFFFAOYSA-N
Compound name
1-[4-[5-(ethylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.09253 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09981 176.0
[M+Na]+ 378.08175 183.4
[M-H]- 354.08525 183.1
[M+NH4]+ 373.12635 188.0
[M+K]+ 394.05569 175.2
[M+H-H2O]+ 338.08979 167.2
[M+HCOO]- 400.09073 190.9
[M+CH3COO]- 414.10638 185.6
[M+Na-2H]- 376.06720 178.3
[M]+ 355.09198 176.2
[M]- 355.09308 176.2
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.