CID 139594768

Dtxsid101028349

Structural Information

Molecular Formula
C18H16ClN3O3
SMILES
COC(=O)NC1=CC=CC=C1C(C2=NN(C=C2)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C18H16ClN3O3/c1-25-18(24)20-15-5-3-2-4-14(15)17(23)16-10-11-22(21-16)13-8-6-12(19)7-9-13/h2-11,17,23H,1H3,(H,20,24)
InChIKey
DPAPNOMQXJKRRK-UHFFFAOYSA-N
Compound name
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]-hydroxymethyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

357.088 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09528 180.9
[M+Na]+ 380.07722 188.4
[M-H]- 356.08072 187.3
[M+NH4]+ 375.12182 192.2
[M+K]+ 396.05116 182.8
[M+H-H2O]+ 340.08526 171.5
[M+HCOO]- 402.08620 197.1
[M+CH3COO]- 416.10185 210.6
[M+Na-2H]- 378.06267 182.0
[M]+ 357.08745 183.7
[M]- 357.08855 183.7
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.