CID 9616237

4-methylbenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C15H15N3S
SMILES
CC1=CC=C(C=C1)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C15H15N3S/c1-12-7-9-13(10-8-12)11-16-18-15(19)17-14-5-3-2-4-6-14/h2-11H,1H3,(H2,17,18,19)/b16-11+
InChIKey
FTNXSZQYNDQSOQ-LFIBNONCSA-N
Compound name
1-[(E)-(4-methylphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

269.09866 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10594 160.4
[M+Na]+ 292.08788 166.3
[M-H]- 268.09138 168.2
[M+NH4]+ 287.13248 176.9
[M+K]+ 308.06182 160.9
[M+H-H2O]+ 252.09592 152.0
[M+HCOO]- 314.09686 183.1
[M+CH3COO]- 328.11251 204.4
[M+Na-2H]- 290.07333 165.1
[M]+ 269.09811 159.9
[M]- 269.09921 159.9
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