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 169.8
[M+Na]+ 331.11992 177.6
[M-H]- 307.12342 173.7
[M+NH4]+ 326.16452 185.4
[M+K]+ 347.09386 170.2
[M+H-H2O]+ 291.12796 166.2
[M+HCOO]- 353.12890 189.3
[M+CH3COO]- 367.14455 205.5
[M+Na-2H]- 329.10537 173.8
[M]+ 308.13015 175.3
[M]- 308.13125 175.3
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

No patent data available for this compound.