CID 5394

Temozolomide

Structural Information

Molecular Formula

C₆H₆N₆O₂

SMILES

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

InChI

InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

InChIKey

BPEGJWRSRHCHSN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 8182
References: 75286
Patents: 194.05522 Da
Monoisotopic Mass: -1.1
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]+	195.06250	137.2
[M+Na]+	217.04444	149.7
[M+NH4]+	212.08904	142.2
[M+K]+	233.01838	148.3
[M-H]-	193.04794	135.4
[M+Na-2H]-	215.02989	141.9
[M]+	194.05467	138.0
[M]-	194.05577	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe