CID 100438

62160-40-1

Structural Information

Molecular Formula
C10H16Br3N5O4
SMILES
C(CC(Br)(Br)Br)C1=NC(=NC(=N1)N(CO)CO)N(CO)CO
InChI
InChI=1S/C10H16Br3N5O4/c11-10(12,13)2-1-7-14-8(17(3-19)4-20)16-9(15-7)18(5-21)6-22/h19-22H,1-6H2
InChIKey
WRYGOBYUNBNKLX-UHFFFAOYSA-N
Compound name
[[4-[bis(hydroxymethyl)amino]-6-(3,3,3-tribromopropyl)-1,3,5-triazin-2-yl]-(hydroxymethyl)amino]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

506.87524 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.88252 159.0
[M+Na]+ 529.86446 163.1
[M-H]- 505.86796 160.1
[M+NH4]+ 524.90906 166.4
[M+K]+ 545.83840 147.1
[M+H-H2O]+ 489.87250 170.2
[M+HCOO]- 551.87344 164.6
[M+CH3COO]- 565.88909 234.1
[M+Na-2H]- 527.84991 163.0
[M]+ 506.87469 199.2
[M]- 506.87579 199.2
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