CID 97522

29622-48-8

Structural Information

Molecular Formula
C16H17Cl6N5
SMILES
CN(C)CCCNC1=NC(=NC(=N1)C(Cl)(Cl)Cl)C2=CC(=CC=C2)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H17Cl6N5/c1-27(2)8-4-7-23-14-25-12(24-13(26-14)16(20,21)22)10-5-3-6-11(9-10)15(17,18)19/h3,5-6,9H,4,7-8H2,1-2H3,(H,23,24,25,26)
InChIKey
SDSMMBWQNDFCEX-UHFFFAOYSA-N
Compound name
N',N'-dimethyl-N-[4-(trichloromethyl)-6-[3-(trichloromethyl)phenyl]-1,3,5-triazin-2-yl]propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

488.96152 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.96880 207.2
[M+Na]+ 511.95074 212.0
[M-H]- 487.95424 203.0
[M+NH4]+ 506.99534 211.1
[M+K]+ 527.92468 208.0
[M+H-H2O]+ 471.95878 197.7
[M+HCOO]- 533.95972 194.3
[M+CH3COO]- 547.97537 236.8
[M+Na-2H]- 509.93619 205.4
[M]+ 488.96097 205.7
[M]- 488.96207 205.7
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