CID 71766

Mitozolomide

Structural Information

Molecular Formula
C7H7ClN6O2
SMILES
C1=NC(=C2N1C(=O)N(N=N2)CCCl)C(=O)N
InChI
InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)
InChIKey
QXYYYPFGTSJXNS-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

85
References

6886
Patents

242.0319 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.03918 147.6
[M+Na]+ 265.02112 160.7
[M-H]- 241.02462 146.4
[M+NH4]+ 260.06572 161.8
[M+K]+ 280.99506 156.0
[M+H-H2O]+ 225.02916 138.9
[M+HCOO]- 287.03010 163.5
[M+CH3COO]- 301.04575 191.7
[M+Na-2H]- 263.00657 153.7
[M]+ 242.03135 152.2
[M]- 242.03245 152.2
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