CID 389492

Nsc685715

Structural Information

Molecular Formula
C13H13N3O4
SMILES
CC1=CC2=C(C=C1[N+](=O)[O-])N=C3N2CCC3OC(=O)C
InChI
InChI=1S/C13H13N3O4/c1-7-5-11-9(6-10(7)16(18)19)14-13-12(20-8(2)17)3-4-15(11)13/h5-6,12H,3-4H2,1-2H3
InChIKey
DEXLKNONEAEPLD-UHFFFAOYSA-N
Compound name
(7-methyl-6-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.09788 159.9
[M+Na]+ 298.07982 169.3
[M-H]- 274.08332 164.2
[M+NH4]+ 293.12442 178.5
[M+K]+ 314.05376 162.7
[M+H-H2O]+ 258.08786 158.0
[M+HCOO]- 320.08880 182.2
[M+CH3COO]- 334.10445 193.4
[M+Na-2H]- 296.06527 165.2
[M]+ 275.09005 162.7
[M]- 275.09115 162.7
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.