CID 11830328

Temozolomide acid

Structural Information

Molecular Formula

C₆H₅N₅O₃

SMILES

CN1C(=O)N2C=NC(=C2N=N1)C(=O)O

InChI

InChI=1S/C6H5N5O3/c1-10-6(14)11-2-7-3(5(12)13)4(11)8-9-10/h2H,1H3,(H,12,13)

InChIKey

VVTMIOYTNALQAW-UHFFFAOYSA-N

Compound name

3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 107
Patents: 195.03925 Da
Monoisotopic Mass: -0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	196.04653	137.9
[M+Na]+	218.02847	150.9
[M+NH4]+	213.07307	142.6
[M+K]+	234.00241	149.6
[M-H]-	194.03197	135.0
[M+Na-2H]-	216.01392	142.1
[M]+	195.03870	138.5
[M]-	195.03980	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe