CID 135423926

Salicylaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C8H9N3OS
SMILES
C1=CC=C(C(=C1)/C=N/NC(=S)N)O
InChI
InChI=1S/C8H9N3OS/c9-8(13)11-10-5-6-3-1-2-4-7(6)12/h1-5,12H,(H3,9,11,13)/b10-5+
InChIKey
OHNSRYBTSVDDKA-BJMVGYQFSA-N
Compound name
[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

167
Patents

195.04663 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05391 139.3
[M+Na]+ 218.03585 145.9
[M-H]- 194.03935 142.6
[M+NH4]+ 213.08045 158.0
[M+K]+ 234.00979 142.1
[M+H-H2O]+ 178.04389 132.5
[M+HCOO]- 240.04483 160.5
[M+CH3COO]- 254.06048 187.3
[M+Na-2H]- 216.02130 143.0
[M]+ 195.04608 137.2
[M]- 195.04718 137.2
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