CID 3002009

1-methyl-3-[4-(thiophene-2-carbonyl)phenyl]thiourea

Structural Information

Molecular Formula
C13H12N2OS2
SMILES
CNC(=S)NC1=CC=C(C=C1)C(=O)C2=CC=CS2
InChI
InChI=1S/C13H12N2OS2/c1-14-13(17)15-10-6-4-9(5-7-10)12(16)11-3-2-8-18-11/h2-8H,1H3,(H2,14,15,17)
InChIKey
AJJNSXKKPQQXAT-UHFFFAOYSA-N
Compound name
1-methyl-3-[4-(thiophene-2-carbonyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0391 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04638 161.3
[M+Na]+ 299.02832 168.2
[M-H]- 275.03182 167.9
[M+NH4]+ 294.07292 179.1
[M+K]+ 315.00226 162.5
[M+H-H2O]+ 259.03636 154.5
[M+HCOO]- 321.03730 176.2
[M+CH3COO]- 335.05295 198.8
[M+Na-2H]- 297.01377 160.9
[M]+ 276.03855 161.8
[M]- 276.03965 161.8
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.