CID 3080081

127170-87-0

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CC1=C(C(=C(C=C1)CC2=CN=CN2)O)C(=O)N
InChI
InChI=1S/C12H13N3O2/c1-7-2-3-8(4-9-5-14-6-15-9)11(16)10(7)12(13)17/h2-3,5-6,16H,4H2,1H3,(H2,13,17)(H,14,15)
InChIKey
QPFAPUXOXWCBEV-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(1H-imidazol-5-ylmethyl)-6-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

231.10077 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 151.6
[M+Na]+ 254.08999 159.9
[M-H]- 230.09349 153.5
[M+NH4]+ 249.13459 166.9
[M+K]+ 270.06393 155.2
[M+H-H2O]+ 214.09803 143.9
[M+HCOO]- 276.09897 171.9
[M+CH3COO]- 290.11462 188.3
[M+Na-2H]- 252.07544 153.4
[M]+ 231.10022 149.1
[M]- 231.10132 149.1
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