CID 11568059

Nittp

Structural Information

Molecular Formula
C18H23N3O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(CN2C=CN=C2[N+](=O)[O-])OC3CCCCO3
InChI
InChI=1S/C18H23N3O7S/c1-14-5-7-16(8-6-14)29(24,25)27-13-15(28-17-4-2-3-11-26-17)12-20-10-9-19-18(20)21(22)23/h5-10,15,17H,2-4,11-13H2,1H3
InChIKey
ADKHTOXGXAAZSE-UHFFFAOYSA-N
Compound name
[3-(2-nitroimidazol-1-yl)-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

425.12567 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.13295 195.3
[M+Na]+ 448.11489 197.3
[M-H]- 424.11839 202.4
[M+NH4]+ 443.15949 201.2
[M+K]+ 464.08883 192.0
[M+H-H2O]+ 408.12293 190.4
[M+HCOO]- 470.12387 207.5
[M+CH3COO]- 484.13952 213.8
[M+Na-2H]- 446.10034 198.9
[M]+ 425.12512 196.3
[M]- 425.12622 196.3
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