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]+ 194.07465 140.5
[M+Na]+ 216.05659 147.3
[M-H]- 192.06009 145.1
[M+NH4]+ 211.10119 160.1
[M+K]+ 232.03053 143.7
[M+H-H2O]+ 176.06463 133.5
[M+HCOO]- 238.06557 162.6
[M+CH3COO]- 252.08122 190.7
[M+Na-2H]- 214.04204 144.0
[M]+ 193.06682 139.2
[M]- 193.06792 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.