CID 9588494

109193-29-5

Structural Information

Molecular Formula
C19H19N9O5S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)/N=C(\N)/N/C(=N/C2=NN=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])/N)NC(=O)C
InChI
InChI=1S/C19H19N9O5S2/c1-10-9-14(7-8-15(10)22-11(2)29)35(32,33)27-18(21)23-17(20)24-19-26-25-16(34-19)12-3-5-13(6-4-12)28(30)31/h3-9H,1-2H3,(H,22,29)(H5,20,21,23,24,26,27)
InChIKey
UZWASNNJDKRLPV-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[amino-[[(E)-N'-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamimidoyl]amino]methylidene]amino]sulfonyl-2-methylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.09503 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.10231 207.3
[M+Na]+ 540.08425 208.2
[M-H]- 516.08775 215.4
[M+NH4]+ 535.12885 210.0
[M+K]+ 556.05819 199.1
[M+H-H2O]+ 500.09229 200.7
[M+HCOO]- 562.09323 223.1
[M+CH3COO]- 576.10888 246.5
[M+Na-2H]- 538.06970 214.8
[M]+ 517.09448 203.9
[M]- 517.09558 203.9
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.