CID 84186

Einecs 237-925-6

Structural Information

Molecular Formula
C19H19BrN6O5
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2Br)[N+](=O)[O-])C#N
InChI
InChI=1S/C19H19BrN6O5/c1-12(29)22-18-10-14(25(4-6-27)5-7-28)2-3-17(18)23-24-19-13(11-21)8-15(26(30)31)9-16(19)20/h2-3,8-10,27-28H,4-7H2,1H3,(H,22,29)
InChIKey
TZGRVPGNUHVFOB-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

490.06003 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.06731 206.4
[M+Na]+ 513.04925 212.8
[M-H]- 489.05275 212.1
[M+NH4]+ 508.09385 213.7
[M+K]+ 529.02319 198.5
[M+H-H2O]+ 473.05729 196.9
[M+HCOO]- 535.05823 227.8
[M+CH3COO]- 549.07388 244.9
[M+Na-2H]- 511.03470 208.5
[M]+ 490.05948 217.9
[M]- 490.06058 217.9
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

patents stripe