CID 657436

3-methyl-4,5,6,7-tetrahydro-1h-indazol-4-one

Structural Information

Molecular Formula
C8H10N2O
SMILES
CC1=C2C(=NN1)CCCC2=O
InChI
InChI=1S/C8H10N2O/c1-5-8-6(10-9-5)3-2-4-7(8)11/h2-4H2,1H3,(H,9,10)
InChIKey
VROXGINCMQLXRS-UHFFFAOYSA-N
Compound name
3-methyl-2,5,6,7-tetrahydroindazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

38
Patents

150.07932 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.086596 130.6
[M+Na]+ 173.068538 139.6
[M-H]- 149.072044 131.2
[M+NH4]+ 168.113143 151.6
[M+K]+ 189.042478 136.5
[M+H-H2O]+ 133.076580 124.3
[M+HCOO]- 195.077521 149.6
[M+CH3COO]- 209.093171 172.5
[M+Na-2H]- 171.053986 135.9
[M]+ 150.07877142 127.5
[M]- 150.07986858 127.5
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

patents stripe