CID 100918

Disperse green 9

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 192.2
[M+Na]+ 429.09515 193.6
[M-H]- 405.09865 201.8
[M+NH4]+ 424.13975 202.6
[M+K]+ 445.06909 183.9
[M+H-H2O]+ 389.10319 190.4
[M+HCOO]- 451.10413 217.8
[M+CH3COO]- 465.11978 225.9
[M+Na-2H]- 427.08060 197.1
[M]+ 406.10538 192.3
[M]- 406.10648 192.3
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