CID 9578717

Brn 1333940

Structural Information

Molecular Formula
C18H20N4O5S
SMILES
CC(C)C[C@@H](C(=O)N/N=C/C=C/C1=CC=C(O1)[N+](=O)[O-])NC(=O)C2=CC=CS2
InChI
InChI=1S/C18H20N4O5S/c1-12(2)11-14(20-18(24)15-6-4-10-28-15)17(23)21-19-9-3-5-13-7-8-16(27-13)22(25)26/h3-10,12,14H,11H2,1-2H3,(H,20,24)(H,21,23)/b5-3+,19-9+/t14-/m0/s1
InChIKey
VRGJZTREYZCXFD-BJHUNMQSSA-N
Compound name
N-[(2S)-4-methyl-1-[(2E)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.11545 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.122726 200.6
[M+Na]+ 427.104668 202.2
[M-H]- 403.108174 209.1
[M+NH4]+ 422.149273 211.8
[M+K]+ 443.078608 196.4
[M+H-H2O]+ 387.112710 196.3
[M+HCOO]- 449.113651 222.6
[M+CH3COO]- 463.129301 220.0
[M+Na-2H]- 425.090116 200.5
[M]+ 404.11490142 202.9
[M]- 404.11599858 202.9
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.