CID 135480747

2,4-dihydroxybenzaldehyde thiosemicarbazone

Structural Information

Molecular Formula
C8H9N3O2S
SMILES
C1=CC(=C(C=C1O)O)/C=N/NC(=S)N
InChI
InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+
InChIKey
DZTQPWJXTVXKJK-ONNFQVAWSA-N
Compound name
[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

3
Patents

211.04155 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.04883 142.6
[M+Na]+ 234.03077 149.4
[M-H]- 210.03427 144.7
[M+NH4]+ 229.07537 160.0
[M+K]+ 250.00471 145.2
[M+H-H2O]+ 194.03881 136.0
[M+HCOO]- 256.03975 162.4
[M+CH3COO]- 270.05540 188.4
[M+Na-2H]- 232.01622 145.3
[M]+ 211.04100 140.3
[M]- 211.04210 140.3
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