CID 9588516

109265-99-8

Structural Information

Molecular Formula
C18H17N9O5S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)/N=C(\N)/N/C(=N/C2=NN=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])/N
InChI
InChI=1S/C18H17N9O5S2/c1-10(28)21-12-4-8-14(9-5-12)34(31,32)26-17(20)22-16(19)23-18-25-24-15(33-18)11-2-6-13(7-3-11)27(29)30/h2-9H,1H3,(H,21,28)(H5,19,20,22,23,25,26)
InChIKey
WXUIGAPFNVDAOV-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[amino-[[(E)-N'-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamimidoyl]amino]methylidene]amino]sulfonylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.0794 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.08668 201.6
[M+Na]+ 526.06862 202.4
[M-H]- 502.07212 209.6
[M+NH4]+ 521.11322 204.7
[M+K]+ 542.04256 193.4
[M+H-H2O]+ 486.07666 195.0
[M+HCOO]- 548.07760 217.9
[M+CH3COO]- 562.09325 242.5
[M+Na-2H]- 524.05407 210.2
[M]+ 503.07885 197.6
[M]- 503.07995 197.6
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.