CID 90461

24310-40-5

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC=C2C(=C1)C(=O)N(N=N2)CO
InChI
InChI=1S/C8H7N3O2/c12-5-11-8(13)6-3-1-2-4-7(6)9-10-11/h1-4,12H,5H2
InChIKey
UAFIMNGKLCAYCN-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

177.05383 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 134.3
[M+Na]+ 200.04305 145.4
[M-H]- 176.04655 134.1
[M+NH4]+ 195.08765 151.0
[M+K]+ 216.01699 141.8
[M+H-H2O]+ 160.05109 126.5
[M+HCOO]- 222.05203 154.2
[M+CH3COO]- 236.06768 147.4
[M+Na-2H]- 198.02850 144.4
[M]+ 177.05328 135.3
[M]- 177.05438 135.3
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