CID 3046486

1h-imidazole-1-ethanol, 5-methyl-2-nitro-, 4-methylbenzenesulfonate (ester)

Structural Information

Molecular Formula
C13H15N3O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCN2C(=CN=C2[N+](=O)[O-])C
InChI
InChI=1S/C13H15N3O5S/c1-10-3-5-12(6-4-10)22(19,20)21-8-7-15-11(2)9-14-13(15)16(17)18/h3-6,9H,7-8H2,1-2H3
InChIKey
QAFCMYGJJUSFQW-UHFFFAOYSA-N
Compound name
2-(5-methyl-2-nitroimidazol-1-yl)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

325.07324 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.080516 172.2
[M+Na]+ 348.062458 180.3
[M-H]- 324.065964 177.5
[M+NH4]+ 343.107063 185.1
[M+K]+ 364.036398 172.8
[M+H-H2O]+ 308.070500 168.9
[M+HCOO]- 370.071441 190.3
[M+CH3COO]- 384.087091 197.5
[M+Na-2H]- 346.047906 177.0
[M]+ 325.07269142 176.0
[M]- 325.07378858 176.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe