CID 3043600

Brn 2378783

Structural Information

Molecular Formula
C11H16N4O
SMILES
CCC1=CC=CC(=C1NC(=O)N=C(N)N)C
InChI
InChI=1S/C11H16N4O/c1-3-8-6-4-5-7(2)9(8)14-11(16)15-10(12)13/h4-6H,3H2,1-2H3,(H5,12,13,14,15,16)
InChIKey
OMAKCGFGJZPLLZ-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-(2-ethyl-6-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

220.13242 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.139696 151.5
[M+Na]+ 243.121638 157.2
[M-H]- 219.125144 155.9
[M+NH4]+ 238.166243 169.1
[M+K]+ 259.095578 155.4
[M+H-H2O]+ 203.129680 144.1
[M+HCOO]- 265.130621 178.3
[M+CH3COO]- 279.146271 201.3
[M+Na-2H]- 241.107086 154.1
[M]+ 220.13187142 148.2
[M]- 220.13296858 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe