CID 684351

1519-70-6

Structural Information

Molecular Formula
C8H10N4S2
SMILES
C1=CC(=CC=C1NC(=S)N)NC(=S)N
InChI
InChI=1S/C8H10N4S2/c9-7(13)11-5-1-2-6(4-3-5)12-8(10)14/h1-4H,(H3,9,11,13)(H3,10,12,14)
InChIKey
AMNPXXIGUOKIPP-UHFFFAOYSA-N
Compound name
[4-(carbamothioylamino)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4122
Patents

226.03468 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04196 144.2
[M+Na]+ 249.02390 149.5
[M-H]- 225.02740 146.0
[M+NH4]+ 244.06850 160.7
[M+K]+ 264.99784 143.3
[M+H-H2O]+ 209.03194 136.9
[M+HCOO]- 271.03288 158.0
[M+CH3COO]- 285.04853 195.5
[M+Na-2H]- 247.00935 144.9
[M]+ 226.03413 139.0
[M]- 226.03523 139.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe