CID 135413511

Tirapazamine

Structural Information

Molecular Formula
C7H6N4O2
SMILES
C1=CC=C2C(=C1)[N+](=C(N=[N+]2[O-])N)[O-]
InChI
InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)
InChIKey
ORYDPOVDJJZGHQ-UHFFFAOYSA-N
Compound name
1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

651
References

29617
Patents

178.04907 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05635 134.9
[M+Na]+ 201.03829 144.3
[M-H]- 177.04179 133.6
[M+NH4]+ 196.08289 149.3
[M+K]+ 217.01223 131.4
[M+H-H2O]+ 161.04633 136.7
[M+HCOO]- 223.04727 154.3
[M+CH3COO]- 237.06292 164.9
[M+Na-2H]- 199.02374 147.9
[M]+ 178.04852 129.0
[M]- 178.04962 129.0
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