CID 3034117

1519-71-7

Structural Information

Molecular Formula
C9H12N4S2
SMILES
CC1=C(C=C(C=C1)NC(=S)N)NC(=S)N
InChI
InChI=1S/C9H12N4S2/c1-5-2-3-6(12-8(10)14)4-7(5)13-9(11)15/h2-4H,1H3,(H3,10,12,14)(H3,11,13,15)
InChIKey
FETGFQLLOXSXER-UHFFFAOYSA-N
Compound name
[3-(carbamothioylamino)-4-methylphenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.05034 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05762 148.9
[M+Na]+ 263.03956 154.4
[M-H]- 239.04306 150.8
[M+NH4]+ 258.08416 165.0
[M+K]+ 279.01350 148.0
[M+H-H2O]+ 223.04760 141.5
[M+HCOO]- 285.04854 162.2
[M+CH3COO]- 299.06419 199.6
[M+Na-2H]- 261.02501 148.3
[M]+ 240.04979 144.3
[M]- 240.05089 144.3
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