CID 374010

Nsc651084

Structural Information

Molecular Formula
C16H17N3O6
SMILES
CC1=C(C(=O)C2=C(C1=O)N3CCC(C3=N2)OC(=O)COC)NC(=O)C
InChI
InChI=1S/C16H17N3O6/c1-7-11(17-8(2)20)15(23)12-13(14(7)22)19-5-4-9(16(19)18-12)25-10(21)6-24-3/h9H,4-6H2,1-3H3,(H,17,20)
InChIKey
IEGPEJKOKNPIHK-UHFFFAOYSA-N
Compound name
(6-acetamido-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) 2-methoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

6
Patents

347.11172 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11900 176.4
[M+Na]+ 370.10094 185.0
[M-H]- 346.10444 180.2
[M+NH4]+ 365.14554 192.6
[M+K]+ 386.07488 183.2
[M+H-H2O]+ 330.10898 170.4
[M+HCOO]- 392.10992 194.9
[M+CH3COO]- 406.12557 216.2
[M+Na-2H]- 368.08639 175.1
[M]+ 347.11117 182.1
[M]- 347.11227 182.1
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