CID 6507932

Brn 0582844

Structural Information

Molecular Formula
C13H13N5O4S
SMILES
CC1=C(SC(=N1)/C=C/C2=CC=C(O2)[N+](=O)[O-])/C(=N\NC(=O)N)/C
InChI
InChI=1S/C13H13N5O4S/c1-7-12(8(2)16-17-13(14)19)23-10(15-7)5-3-9-4-6-11(22-9)18(20)21/h3-6H,1-2H3,(H3,14,17,19)/b5-3+,16-8-
InChIKey
HSEZQWGPQMDDCK-WEXCSPEVSA-N
Compound name
[(Z)-1-[4-methyl-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-thiazol-5-yl]ethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.06882 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07610 176.7
[M+Na]+ 358.05804 182.9
[M-H]- 334.06154 185.1
[M+NH4]+ 353.10264 190.2
[M+K]+ 374.03198 176.4
[M+H-H2O]+ 318.06608 172.9
[M+HCOO]- 380.06702 200.3
[M+CH3COO]- 394.08267 207.7
[M+Na-2H]- 356.04349 178.8
[M]+ 335.06827 178.3
[M]- 335.06937 178.3
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.