CID 120522

1h-indazol-3-ol, 1-butyl-6-chloro-

Structural Information

Molecular Formula
C11H13ClN2O
SMILES
CCCCN1C2=C(C=CC(=C2)Cl)C(=O)N1
InChI
InChI=1S/C11H13ClN2O/c1-2-3-6-14-10-7-8(12)4-5-9(10)11(15)13-14/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKey
JUISOKJPZJVRGU-UHFFFAOYSA-N
Compound name
1-butyl-6-chloro-2H-indazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.07164 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07892 146.7
[M+Na]+ 247.06086 159.0
[M-H]- 223.06436 147.9
[M+NH4]+ 242.10546 166.1
[M+K]+ 263.03480 152.7
[M+H-H2O]+ 207.06890 140.5
[M+HCOO]- 269.06984 164.2
[M+CH3COO]- 283.08549 185.7
[M+Na-2H]- 245.04631 152.1
[M]+ 224.07109 151.2
[M]- 224.07219 151.2
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