CID 6509874

Brn 0582842

Structural Information

Molecular Formula
C13H13N5O3S2
SMILES
CC1=C(SC(=N1)/C=C/C2=CC=C(O2)[N+](=O)[O-])/C(=N\NC(=S)N)/C
InChI
InChI=1S/C13H13N5O3S2/c1-7-12(8(2)16-17-13(14)22)23-10(15-7)5-3-9-4-6-11(21-9)18(19)20/h3-6H,1-2H3,(H3,14,17,22)/b5-3+,16-8-
InChIKey
XSFWRVABMDKTPI-WEXCSPEVSA-N
Compound name
[(Z)-1-[4-methyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazol-5-yl]ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.046 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05328 180.0
[M+Na]+ 374.03522 186.5
[M-H]- 350.03872 187.7
[M+NH4]+ 369.07982 193.1
[M+K]+ 390.00916 177.8
[M+H-H2O]+ 334.04326 176.5
[M+HCOO]- 396.04420 197.5
[M+CH3COO]- 410.05985 209.7
[M+Na-2H]- 372.02067 180.7
[M]+ 351.04545 180.6
[M]- 351.04655 180.6
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.