CID 3039011

4-pyrimidineacetamide, 2-(4-chlorophenyl)-6-(hexahydro-1h-azepin-1-yl)-n-hydroxy-

Structural Information

Molecular Formula
C18H21ClN4O2
SMILES
C1CCCN(CC1)C2=NC(=NC(=C2)CC(=O)NO)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H21ClN4O2/c19-14-7-5-13(6-8-14)18-20-15(12-17(24)22-25)11-16(21-18)23-9-3-1-2-4-10-23/h5-8,11,25H,1-4,9-10,12H2,(H,22,24)
InChIKey
UEZQLYGIRRQAKF-UHFFFAOYSA-N
Compound name
2-[6-(azepan-1-yl)-2-(4-chlorophenyl)pyrimidin-4-yl]-N-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1353 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.14258 184.1
[M+Na]+ 383.12452 189.0
[M-H]- 359.12802 188.5
[M+NH4]+ 378.16912 191.6
[M+K]+ 399.09846 187.9
[M+H-H2O]+ 343.13256 172.1
[M+HCOO]- 405.13350 194.7
[M+CH3COO]- 419.14915 191.5
[M+Na-2H]- 381.10997 185.7
[M]+ 360.13475 178.6
[M]- 360.13585 178.6
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

No patent data available for this compound.