CID 86889

16969-06-5

Structural Information

Molecular Formula
C8H8Cl4N2
SMILES
C(C1=C(C(=C(C(=C1Cl)Cl)Cl)CN)Cl)N
InChI
InChI=1S/C8H8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14/h1-2,13-14H2
InChIKey
DVUBTXDOKVCRID-UHFFFAOYSA-N
Compound name
[3-(aminomethyl)-2,4,5,6-tetrachlorophenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

271.94415 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.95143 156.9
[M+Na]+ 294.93337 167.6
[M-H]- 270.93687 156.8
[M+NH4]+ 289.97797 173.8
[M+K]+ 310.90731 160.7
[M+H-H2O]+ 254.94141 154.9
[M+HCOO]- 316.94235 161.4
[M+CH3COO]- 330.95800 202.1
[M+Na-2H]- 292.91882 156.2
[M]+ 271.94360 156.8
[M]- 271.94470 156.8
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