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

literature stripe

Patent stripe

patents stripe