CID 100918

58979-46-7

Structural Information

Molecular Formula
C16H18N6O5S
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(S2)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C16H18N6O5S/c1-4-20(5-2)11-6-7-12(13(8-11)17-10(3)23)18-19-16-14(21(24)25)9-15(28-16)22(26)27/h6-9H,4-5H2,1-3H3,(H,17,23)
InChIKey
KRGRZKUNEOEXJG-UHFFFAOYSA-N
Compound name
N-[5-(diethylamino)-2-[(3,5-dinitrothiophen-2-yl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

406.10593 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11321 199.8
[M+Na]+ 429.09515 204.9
[M+NH4]+ 424.13975 207.7
[M+K]+ 445.06909 212.4
[M-H]- 405.09865 195.9
[M+Na-2H]- 427.08060 195.2
[M]+ 406.10538 201.3
[M]- 406.10648 201.3
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

patents stripe