CID 9579049

Nsc229501

Structural Information

Molecular Formula
C8H7N5O4S
SMILES
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)/N=C(\N)/NC#N
InChI
InChI=1S/C8H7N5O4S/c9-5-11-8(10)12-18(16,17)7-3-1-6(2-4-7)13(14)15/h1-4H,(H3,10,11,12)
InChIKey
ZPQDKUCTFULCOZ-UHFFFAOYSA-N
Compound name
1-cyano-2-(4-nitrophenyl)sulfonylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.02188 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.02916 166.9
[M+Na]+ 292.01110 173.5
[M-H]- 268.01460 170.6
[M+NH4]+ 287.05570 179.7
[M+K]+ 307.98504 168.2
[M+H-H2O]+ 252.01914 156.8
[M+HCOO]- 314.02008 184.7
[M+CH3COO]- 328.03573 204.3
[M+Na-2H]- 289.99655 172.0
[M]+ 269.02133 159.2
[M]- 269.02243 159.2
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.