CID 364068

Nsc629707

Structural Information

Molecular Formula
C13H18N4O2S
SMILES
CCN(CC)CCSC1=NC2=C(N1)C=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H18N4O2S/c1-3-16(4-2)8-9-20-13-14-10-6-5-7-11(17(18)19)12(10)15-13/h5-7H,3-4,8-9H2,1-2H3,(H,14,15)
InChIKey
VWERVDKGXBMDRV-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[(4-nitro-1H-benzimidazol-2-yl)sulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11505 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12233 164.0
[M+Na]+ 317.10427 171.0
[M-H]- 293.10777 166.3
[M+NH4]+ 312.14887 179.2
[M+K]+ 333.07821 162.9
[M+H-H2O]+ 277.11231 160.7
[M+HCOO]- 339.11325 182.5
[M+CH3COO]- 353.12890 198.7
[M+Na-2H]- 315.08972 168.9
[M]+ 294.11450 167.0
[M]- 294.11560 167.0
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.