CID 135421637

Vanillin semicarbazone

Structural Information

Molecular Formula
C9H11N3O3
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)N)O
InChI
InChI=1S/C9H11N3O3/c1-15-8-4-6(2-3-7(8)13)5-11-12-9(10)14/h2-5,13H,1H3,(H3,10,12,14)/b11-5+
InChIKey
LNACHOJLTKNOHU-VZUCSPMQSA-N
Compound name
[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

209.08005 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.08733 142.9
[M+Na]+ 232.06927 149.8
[M-H]- 208.07277 146.6
[M+NH4]+ 227.11387 160.7
[M+K]+ 248.04321 148.4
[M+H-H2O]+ 192.07731 135.9
[M+HCOO]- 254.07825 169.9
[M+CH3COO]- 268.09390 192.2
[M+Na-2H]- 230.05472 148.2
[M]+ 209.07950 142.3
[M]- 209.08060 142.3
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