CID 172873713

Mdmb-5-methyl inaca

Structural Information

Molecular Formula
C16H21N3O3
SMILES
CC1=CC2=C(C=C1)NN=C2C(=O)NC(C(=O)OC)C(C)(C)C
InChI
InChI=1S/C16H21N3O3/c1-9-6-7-11-10(8-9)12(19-18-11)14(20)17-13(15(21)22-5)16(2,3)4/h6-8,13H,1-5H3,(H,17,20)(H,18,19)
InChIKey
OBEPVZFBSIMMHX-UHFFFAOYSA-N
Compound name
methyl 3,3-dimethyl-2-[(5-methyl-1H-indazole-3-carbonyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1583 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.165576 172.9
[M+Na]+ 326.147518 180.1
[M-H]- 302.151024 174.1
[M+NH4]+ 321.192123 187.5
[M+K]+ 342.121458 177.3
[M+H-H2O]+ 286.155560 165.9
[M+HCOO]- 348.156501 190.5
[M+CH3COO]- 362.172151 205.1
[M+Na-2H]- 324.132966 175.3
[M]+ 303.15775142 175.8
[M]- 303.15884858 175.8
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.