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]+ 358.095276 180.9
[M+Na]+ 380.077218 188.4
[M-H]- 356.080724 187.3
[M+NH4]+ 375.121823 192.2
[M+K]+ 396.051158 182.8
[M+H-H2O]+ 340.085260 171.5
[M+HCOO]- 402.086201 197.1
[M+CH3COO]- 416.101851 210.6
[M+Na-2H]- 378.062666 182.0
[M]+ 357.08745142 183.7
[M]- 357.08854858 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.