CID 393315

Nsc694980

Structural Information

Molecular Formula
C13H17N3O6S
SMILES
CC(=O)NC1=CC(=C(C=C1OC)N(CC=C)S(=O)(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C13H17N3O6S/c1-5-6-15(23(4,20)21)11-8-13(22-3)10(14-9(2)17)7-12(11)16(18)19/h5,7-8H,1,6H2,2-4H3,(H,14,17)
InChIKey
MNYBMKNJTAWIOC-UHFFFAOYSA-N
Compound name
N-[2-methoxy-4-[methylsulfonyl(prop-2-enyl)amino]-5-nitrophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0838 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09108 172.4
[M+Na]+ 366.07302 177.4
[M-H]- 342.07652 177.3
[M+NH4]+ 361.11762 185.0
[M+K]+ 382.04696 171.6
[M+H-H2O]+ 326.08106 169.3
[M+HCOO]- 388.08200 192.3
[M+CH3COO]- 402.09765 209.8
[M+Na-2H]- 364.05847 176.5
[M]+ 343.08325 176.0
[M]- 343.08435 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.