CID 171165

Einecs 257-965-8

Structural Information

Molecular Formula
C17H21N3O8S2
SMILES
CC1=C(C(=C(C=C1)C(=N)C2=C(C(=C(C=C2)C)C)NOS(=O)(=O)O)NOS(=O)(=O)O)C
InChI
InChI=1S/C17H21N3O8S2/c1-9-5-7-13(16(11(9)3)19-27-29(21,22)23)15(18)14-8-6-10(2)12(4)17(14)20-28-30(24,25)26/h5-8,18-20H,1-4H3,(H,21,22,23)(H,24,25,26)
InChIKey
NLMWARNXMUCDRB-UHFFFAOYSA-N
Compound name
[6-[3,4-dimethyl-2-(sulfooxyamino)benzenecarboximidoyl]-2,3-dimethylanilino] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

459.077 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08428 198.8
[M+Na]+ 482.06622 203.2
[M-H]- 458.06972 201.8
[M+NH4]+ 477.11082 204.7
[M+K]+ 498.04016 198.6
[M+H-H2O]+ 442.07426 190.3
[M+HCOO]- 504.07520 208.6
[M+CH3COO]- 518.09085 233.4
[M+Na-2H]- 480.05167 202.3
[M]+ 459.07645 203.5
[M]- 459.07755 203.5
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.