CID 407233

13351-02-5

Structural Information

Molecular Formula
C11H14ClN5
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)Cl)N)N)C
InChI
InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-4-7(12)6-8/h3-6H,1-2H3,(H4,13,14,15,16)
InChIKey
AXIUXECRTOGILY-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

20
Patents

251.09378 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.101056 156.4
[M+Na]+ 274.082998 167.2
[M-H]- 250.086504 159.0
[M+NH4]+ 269.127603 171.9
[M+K]+ 290.056938 161.4
[M+H-H2O]+ 234.091040 148.4
[M+HCOO]- 296.091981 172.6
[M+CH3COO]- 310.107631 168.0
[M+Na-2H]- 272.068446 161.7
[M]+ 251.09323142 155.1
[M]- 251.09432858 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe