CID 367593

Nsc637425

Structural Information

Molecular Formula
C18H18N2O2
SMILES
CC1=CC2=C(C(=C1C)C(=O)O)N(N=C2C)CC3=CC=CC=C3
InChI
InChI=1S/C18H18N2O2/c1-11-9-15-13(3)19-20(10-14-7-5-4-6-8-14)17(15)16(12(11)2)18(21)22/h4-9H,10H2,1-3H3,(H,21,22)
InChIKey
HNCKQOTVTKXGLG-UHFFFAOYSA-N
Compound name
1-benzyl-3,5,6-trimethylindazole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.13684 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.14412 169.4
[M+Na]+ 317.12606 180.5
[M-H]- 293.12956 174.5
[M+NH4]+ 312.17066 185.0
[M+K]+ 333.10000 174.8
[M+H-H2O]+ 277.13410 161.2
[M+HCOO]- 339.13504 189.7
[M+CH3COO]- 353.15069 204.1
[M+Na-2H]- 315.11151 171.3
[M]+ 294.13629 173.5
[M]- 294.13739 173.5
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.