CID 135821777

2-hydroxy-3-methoxybenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=C(C(=CC=C2)OC)O
InChI
InChI=1S/C16H17N3O2S/c1-11-5-3-7-13(9-11)18-16(22)19-17-10-12-6-4-8-14(21-2)15(12)20/h3-10,20H,1-2H3,(H2,18,19,22)/b17-10+
InChIKey
PUPPXLXBWZENMS-LICLKQGHSA-N
Compound name
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.10416 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 172.0
[M+Na]+ 338.09338 178.2
[M-H]- 314.09688 178.8
[M+NH4]+ 333.13798 186.2
[M+K]+ 354.06732 173.0
[M+H-H2O]+ 298.10142 163.4
[M+HCOO]- 360.10236 193.1
[M+CH3COO]- 374.11801 211.7
[M+Na-2H]- 336.07883 174.6
[M]+ 315.10361 173.4
[M]- 315.10471 173.4
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.