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
7
Annotation Hits

8291
References

90851
Patents

194.05522 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06250 138.5
[M+Na]+ 217.04444 151.7
[M-H]- 193.04794 137.9
[M+NH4]+ 212.08904 153.9
[M+K]+ 233.01838 148.6
[M+H-H2O]+ 177.05248 130.0
[M+HCOO]- 239.05342 159.5
[M+CH3COO]- 253.06907 185.1
[M+Na-2H]- 215.02989 145.6
[M]+ 194.05467 141.2
[M]- 194.05577 141.2
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