CID 3087604

115243-47-5

Structural Information

Molecular Formula
C13H18N4O4S
SMILES
CCN1C2=C(C=CC(=C2)[N+](=O)[O-])N=C1S(=O)(=O)N(CC)CC
InChI
InChI=1S/C13H18N4O4S/c1-4-15(5-2)22(20,21)13-14-11-8-7-10(17(18)19)9-12(11)16(13)6-3/h7-9H,4-6H2,1-3H3
InChIKey
ZDAZLOGHHTUNIO-UHFFFAOYSA-N
Compound name
N,N,1-triethyl-6-nitrobenzimidazole-2-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

326.1049 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11218 169.3
[M+Na]+ 349.09412 180.2
[M+NH4]+ 344.13872 174.9
[M+K]+ 365.06806 178.5
[M-H]- 325.09762 170.4
[M+Na-2H]- 347.07957 173.0
[M]+ 326.10435 171.2
[M]- 326.10545 171.2
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