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]+ 405.12273 200.6
[M+Na]+ 427.10467 202.2
[M-H]- 403.10817 209.1
[M+NH4]+ 422.14927 211.8
[M+K]+ 443.07861 196.4
[M+H-H2O]+ 387.11271 196.3
[M+HCOO]- 449.11365 222.6
[M+CH3COO]- 463.12930 220.0
[M+Na-2H]- 425.09012 200.5
[M]+ 404.11490 202.9
[M]- 404.11600 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.