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 172.1
[M+Na]+ 349.09412 180.5
[M-H]- 325.09762 176.5
[M+NH4]+ 344.13872 186.7
[M+K]+ 365.06806 173.7
[M+H-H2O]+ 309.10216 169.2
[M+HCOO]- 371.10310 191.1
[M+CH3COO]- 385.11875 205.1
[M+Na-2H]- 347.07957 178.6
[M]+ 326.10435 177.9
[M]- 326.10545 177.9
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