CID 382442

Nsc670008

Structural Information

Molecular Formula
C12H16N2O3
SMILES
C1C2C(OC1NC3=CC=CC=C3N2)C(CO)O
InChI
InChI=1S/C12H16N2O3/c15-6-10(16)12-9-5-11(17-12)14-8-4-2-1-3-7(8)13-9/h1-4,9-16H,5-6H2
InChIKey
FZQKDSYPGNPYFV-UHFFFAOYSA-N
Compound name
1-(11-oxa-2,9-diazatricyclo[8.2.1.03,8]trideca-3,5,7-trien-12-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.11609 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 149.9
[M+Na]+ 259.10531 155.0
[M-H]- 235.10881 148.1
[M+NH4]+ 254.14991 164.5
[M+K]+ 275.07925 154.5
[M+H-H2O]+ 219.11335 144.2
[M+HCOO]- 281.11429 159.6
[M+CH3COO]- 295.12994 159.0
[M+Na-2H]- 257.09076 154.3
[M]+ 236.11554 143.2
[M]- 236.11664 143.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.