CID 3032997

1-ethyl-1-phenyl-2,4-dithiobiuret

Structural Information

Molecular Formula
C10H13N3S2
SMILES
CCN(C1=CC=CC=C1)C(=S)NC(=S)N
InChI
InChI=1S/C10H13N3S2/c1-2-13(10(15)12-9(11)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,11,12,14,15)
InChIKey
KKYUTLPPPOZTFU-UHFFFAOYSA-N
Compound name
3-carbamothioyl-1-ethyl-1-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.05508 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06236 151.3
[M+Na]+ 262.04430 156.0
[M-H]- 238.04780 154.8
[M+NH4]+ 257.08890 168.5
[M+K]+ 278.01824 151.4
[M+H-H2O]+ 222.05234 143.8
[M+HCOO]- 284.05328 164.7
[M+CH3COO]- 298.06893 198.2
[M+Na-2H]- 260.02975 151.3
[M]+ 239.05453 149.4
[M]- 239.05563 149.4
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

patents stripe