CID 5310993

Acipimox

Structural Information

Molecular Formula
C6H6N2O3
SMILES
CC1=CN=C(C=[N+]1[O-])C(=O)O
InChI
InChI=1S/C6H6N2O3/c1-4-2-7-5(6(9)10)3-8(4)11/h2-3H,1H3,(H,9,10)
InChIKey
DJQOOSBJCLSSEY-UHFFFAOYSA-N
Compound name
5-methyl-4-oxidopyrazin-4-ium-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

367
References

10373
Patents

154.03784 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.045116 127.3
[M+Na]+ 177.027058 136.8
[M-H]- 153.030564 126.6
[M+NH4]+ 172.071663 144.3
[M+K]+ 193.000998 130.4
[M+H-H2O]+ 137.035100 126.0
[M+HCOO]- 199.036041 147.8
[M+CH3COO]- 213.051691 163.0
[M+Na-2H]- 175.012506 135.8
[M]+ 154.03729142 125.2
[M]- 154.03838858 125.2
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