CID 5705538

4-methylbenzaldehyde semicarbazone

Structural Information

Molecular Formula
C9H11N3O
SMILES
CC1=CC=C(C=C1)/C=N/NC(=O)N
InChI
InChI=1S/C9H11N3O/c1-7-2-4-8(5-3-7)6-11-12-9(10)13/h2-6H,1H3,(H3,10,12,13)/b11-6+
InChIKey
UIHYVCKNLUAASL-IZZDOVSWSA-N
Compound name
[(E)-(4-methylphenyl)methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

177.09021 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.097486 137.1
[M+Na]+ 200.079428 143.8
[M-H]- 176.082934 141.9
[M+NH4]+ 195.124033 156.8
[M+K]+ 216.053368 142.1
[M+H-H2O]+ 160.087470 130.3
[M+HCOO]- 222.088411 165.3
[M+CH3COO]- 236.104061 189.0
[M+Na-2H]- 198.064876 143.6
[M]+ 177.08966142 135.2
[M]- 177.09075858 135.2
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