CID 2799322

160233-29-4

Structural Information

Molecular Formula
C15H17ClN2O
SMILES
CC(C)(C)C1=NN(C(=C1)C(=O)Cl)CC2=CC=CC=C2
InChI
InChI=1S/C15H17ClN2O/c1-15(2,3)13-9-12(14(16)19)18(17-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKey
GXQKPPPBCMZVMB-UHFFFAOYSA-N
Compound name
2-benzyl-5-tert-butylpyrazole-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

276.10294 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11022 164.3
[M+Na]+ 299.09216 173.5
[M-H]- 275.09566 168.7
[M+NH4]+ 294.13676 180.7
[M+K]+ 315.06610 168.3
[M+H-H2O]+ 259.10020 156.7
[M+HCOO]- 321.10114 179.6
[M+CH3COO]- 335.11679 197.9
[M+Na-2H]- 297.07761 166.8
[M]+ 276.10239 167.8
[M]- 276.10349 167.8
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

patents stripe