CID 5397653

Chembl2297597

Structural Information

Molecular Formula
C9H11N3S
SMILES
CC1=CC=C(C=C1)/C=N\NC(=S)N
InChI
InChI=1S/C9H11N3S/c1-7-2-4-8(5-3-7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6-
InChIKey
IUQXMWKEVKAVQT-WDZFZDKYSA-N
Compound name
[(Z)-(4-methylphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.06737 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.074646 140.5
[M+Na]+ 216.056588 147.3
[M-H]- 192.060094 145.1
[M+NH4]+ 211.101193 160.1
[M+K]+ 232.030528 143.7
[M+H-H2O]+ 176.064630 133.5
[M+HCOO]- 238.065571 162.6
[M+CH3COO]- 252.081221 190.7
[M+Na-2H]- 214.042036 144.0
[M]+ 193.06682142 139.2
[M]- 193.06791858 139.2
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.