CID 104656

Einecs 258-883-5

Structural Information

Molecular Formula
C18H16BrN7O6
SMILES
CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])[N+](=O)[O-])OC)NCCC#N
InChI
InChI=1S/C18H16BrN7O6/c1-10(27)22-13-8-15(21-5-3-4-20)17(32-2)9-14(13)23-24-18-12(19)6-11(25(28)29)7-16(18)26(30)31/h6-9,21H,3,5H2,1-2H3,(H,22,27)
InChIKey
UUELCUSRXBMTAG-UHFFFAOYSA-N
Compound name
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(2-cyanoethylamino)-4-methoxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

505.03455 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.04183 211.8
[M+Na]+ 528.02377 217.4
[M-H]- 504.02727 218.1
[M+NH4]+ 523.06837 217.9
[M+K]+ 543.99771 200.3
[M+H-H2O]+ 488.03181 205.0
[M+HCOO]- 550.03275 234.4
[M+CH3COO]- 564.04840 243.1
[M+Na-2H]- 526.00922 215.8
[M]+ 505.03400 222.2
[M]- 505.03510 222.2
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