CID 4285664

1-(4-methyl-2-pentylidene)semicarbazide

Structural Information

Molecular Formula

C₇H₁₅N₃O

SMILES

CC(C)CC(=NNC(=O)N)C

InChI

InChI=1S/C7H15N3O/c1-5(2)4-6(3)9-10-7(8)11/h5H,4H2,1-3H3,(H3,8,10,11)

InChIKey

HOXAJWHRILSLKM-UHFFFAOYSA-N

Compound name

(4-methylpentan-2-ylideneamino)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 157.1215 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	158.12878	137.9
[M+Na]+	180.11072	142.5
[M-H]-	156.11422	139.0
[M+NH4]+	175.15532	158.2
[M+K]+	196.08466	143.2
[M+H-H2O]+	140.11876	131.7
[M+HCOO]-	202.11970	162.8
[M+CH3COO]-	216.13535	188.3
[M+Na-2H]-	178.09617	140.5
[M]+	157.12095	135.8
[M]-	157.12205	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe