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
3
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]+ 507.882516 159.0
[M+Na]+ 529.864458 163.1
[M-H]- 505.867964 160.1
[M+NH4]+ 524.909063 166.4
[M+K]+ 545.838398 147.1
[M+H-H2O]+ 489.872500 170.2
[M+HCOO]- 551.873441 164.6
[M+CH3COO]- 565.889091 234.1
[M+Na-2H]- 527.849906 163.0
[M]+ 506.87469142 199.2
[M]- 506.87578858 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