CID 6862754

4-(dimethylamino)benzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C16H18N4S
SMILES
CN(C)C1=CC=C(C=C1)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C16H18N4S/c1-20(2)15-10-8-13(9-11-15)12-17-19-16(21)18-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,21)/b17-12+
InChIKey
HBLLYJOWYYMLSE-SFQUDFHCSA-N
Compound name
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

298.1252 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.13248 169.1
[M+Na]+ 321.11442 173.6
[M-H]- 297.11792 177.9
[M+NH4]+ 316.15902 184.5
[M+K]+ 337.08836 169.4
[M+H-H2O]+ 281.12246 159.6
[M+HCOO]- 343.12340 192.6
[M+CH3COO]- 357.13905 215.8
[M+Na-2H]- 319.09987 173.1
[M]+ 298.12465 169.3
[M]- 298.12575 169.3
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

No patent data available for this compound.