CID 495991

Nsc675862

Structural Information

Molecular Formula
C14H18N4O9
SMILES
CC(=O)OCC1C(C(C(C2=NN=NN2O1)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C14H18N4O9/c1-6(19)23-5-10-11(24-7(2)20)12(25-8(3)21)13(26-9(4)22)14-15-16-17-18(14)27-10/h10-13H,5H2,1-4H3
InChIKey
PFRTWZMTMWCXRK-UHFFFAOYSA-N
Compound name
(7,8,9-triacetyloxy-6,7,8,9-tetrahydrotetrazolo[1,5-b]oxazepin-6-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1074 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11468 174.8
[M+Na]+ 409.09662 180.7
[M-H]- 385.10012 176.9
[M+NH4]+ 404.14122 181.9
[M+K]+ 425.07056 187.7
[M+H-H2O]+ 369.10466 165.1
[M+HCOO]- 431.10560 187.7
[M+CH3COO]- 445.12125 217.5
[M+Na-2H]- 407.08207 174.1
[M]+ 386.10685 181.1
[M]- 386.10795 181.1
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.