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

112
Patents

195.03925 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04653 137.4
[M+Na]+ 218.02847 150.9
[M-H]- 194.03197 135.9
[M+NH4]+ 213.07307 152.6
[M+K]+ 234.00241 147.9
[M+H-H2O]+ 178.03651 129.4
[M+HCOO]- 240.03745 156.7
[M+CH3COO]- 254.05310 180.4
[M+Na-2H]- 216.01392 144.5
[M]+ 195.03870 141.3
[M]- 195.03980 141.3
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