CID 3025472

Brn 5583629

Structural Information

Molecular Formula
C12H14N4O2
SMILES
C1CCN(C1)CN2C=NC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C12H14N4O2/c17-16(18)10-3-4-11-12(7-10)15(8-13-11)9-14-5-1-2-6-14/h3-4,7-8H,1-2,5-6,9H2
InChIKey
DBXYSMRCVSVYRP-UHFFFAOYSA-N
Compound name
6-nitro-1-(pyrrolidin-1-ylmethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

246.11168 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 153.2
[M+Na]+ 269.10090 160.6
[M-H]- 245.10440 157.6
[M+NH4]+ 264.14550 169.9
[M+K]+ 285.07484 153.4
[M+H-H2O]+ 229.10894 148.8
[M+HCOO]- 291.10988 175.2
[M+CH3COO]- 305.12553 186.3
[M+Na-2H]- 267.08635 159.3
[M]+ 246.11113 151.3
[M]- 246.11223 151.3
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

patents stripe