CID 9567649

Chembl360442

Structural Information

Molecular Formula
C17H19ClN4O
SMILES
CC1=C(C=CC=C1Cl)NC(=O)N/N=C/C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C17H19ClN4O/c1-12-15(18)5-4-6-16(12)20-17(23)21-19-11-13-7-9-14(10-8-13)22(2)3/h4-11H,1-3H3,(H2,20,21,23)/b19-11+
InChIKey
BUKBCXRYNBLTKZ-YBFXNURJSA-N
Compound name
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.12473 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.13201 180.4
[M+Na]+ 353.11395 186.8
[M-H]- 329.11745 189.7
[M+NH4]+ 348.15855 195.4
[M+K]+ 369.08789 182.6
[M+H-H2O]+ 313.12199 171.8
[M+HCOO]- 375.12293 204.8
[M+CH3COO]- 389.13858 223.4
[M+Na-2H]- 351.09940 183.8
[M]+ 330.12418 183.5
[M]- 330.12528 183.5
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

No patent data available for this compound.