CID 37578

Brn 0826698

Structural Information

Molecular Formula
C14H20N4O2S
SMILES
CCN(CC)CCSC1=NC2=C(N1C)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H20N4O2S/c1-4-17(5-2)8-9-21-14-15-12-10-11(18(19)20)6-7-13(12)16(14)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKey
PEORAXVROSWSJM-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-(1-methyl-5-nitrobenzimidazol-2-yl)sulfanylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1307 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13798 167.9
[M+Na]+ 331.11992 180.0
[M+NH4]+ 326.16452 175.3
[M+K]+ 347.09386 175.9
[M-H]- 307.12342 171.1
[M+Na-2H]- 329.10537 172.4
[M]+ 308.13015 170.7
[M]- 308.13125 170.7
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.