CID 45791613

2-chloro-n-{2-[(3-methylphenyl)methyl]-2,3-dihydro-1h-pyrazol-3-ylidene}acetamide

Structural Information

Molecular Formula
C13H14ClN3O
SMILES
CC1=CC(=CC=C1)CN2C(=CC=N2)NC(=O)CCl
InChI
InChI=1S/C13H14ClN3O/c1-10-3-2-4-11(7-10)9-17-12(5-6-15-17)16-13(18)8-14/h2-7H,8-9H2,1H3,(H,16,18)
InChIKey
JBSTXWDVBSKUNK-UHFFFAOYSA-N
Compound name
2-chloro-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.08255 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.089826 159.2
[M+Na]+ 286.071768 167.8
[M-H]- 262.075274 163.3
[M+NH4]+ 281.116373 175.5
[M+K]+ 302.045708 162.6
[M+H-H2O]+ 246.079810 150.8
[M+HCOO]- 308.080751 177.8
[M+CH3COO]- 322.096401 196.5
[M+Na-2H]- 284.057216 162.4
[M]+ 263.08200142 161.7
[M]- 263.08309858 161.7
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.