CID 74765375

2-methoxycarbonyl-n-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)benzenesulfonimidic acid

Structural Information

Molecular Formula
C15H18N4O7S
SMILES
CCCOC1=NN(C(=O)N1C)C(=O)N=S(=O)(C2=CC=CC=C2C(=O)OC)O
InChI
InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21,23,24)
InChIKey
VAMORIMSGSCYNV-UHFFFAOYSA-N
Compound name
2-methoxycarbonyl-N-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)benzenesulfonimidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.08963 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.096906 188.3
[M+Na]+ 421.078848 196.8
[M-H]- 397.082354 192.5
[M+NH4]+ 416.123453 197.4
[M+K]+ 437.052788 194.5
[M+H-H2O]+ 381.086890 180.1
[M+HCOO]- 443.087831 203.7
[M+CH3COO]- 457.103481 217.2
[M+Na-2H]- 419.064296 188.5
[M]+ 398.08908142 197.2
[M]- 398.09017858 197.2
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

No patent data available for this compound.