CID 209836

20567-02-6

Structural Information

Molecular Formula
C14H13N5O5S
SMILES
C1=CC(=CC=C1NC(=O)N=C(N)N)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H13N5O5S/c15-13(16)18-14(20)17-9-1-5-11(6-2-9)25(23,24)12-7-3-10(4-8-12)19(21)22/h1-8H,(H5,15,16,17,18,20)
InChIKey
MTJALPBZRQUOPP-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.06375 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07103 173.7
[M+Na]+ 386.05297 176.8
[M-H]- 362.05647 180.2
[M+NH4]+ 381.09757 183.4
[M+K]+ 402.02691 169.3
[M+H-H2O]+ 346.06101 168.8
[M+HCOO]- 408.06195 195.1
[M+CH3COO]- 422.07760 213.3
[M+Na-2H]- 384.03842 180.0
[M]+ 363.06320 169.7
[M]- 363.06430 169.7
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.