CID 3457574

2126178-74-1

Structural Information

Molecular Formula
C10H12N4O2
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=N2)CCCN
InChI
InChI=1S/C10H12N4O2/c11-5-1-2-10-12-8-4-3-7(14(15)16)6-9(8)13-10/h3-4,6H,1-2,5,11H2,(H,12,13)
InChIKey
RWHXWZWPKVTAGF-UHFFFAOYSA-N
Compound name
3-(6-nitro-1H-benzimidazol-2-yl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.09602 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 143.7
[M+Na]+ 243.08524 151.9
[M-H]- 219.08874 144.6
[M+NH4]+ 238.12984 160.5
[M+K]+ 259.05918 143.7
[M+H-H2O]+ 203.09328 140.9
[M+HCOO]- 265.09422 167.5
[M+CH3COO]- 279.10987 181.8
[M+Na-2H]- 241.07069 152.5
[M]+ 220.09547 141.8
[M]- 220.09657 141.8
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