CID 3752

Irsogladine

Structural Information

Molecular Formula
C9H7Cl2N5
SMILES
C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl
InChI
InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
InChIKey
ATCGGEJZONJOCL-UHFFFAOYSA-N
Compound name
6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

89
References

13709
Patents

255.00784 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.01512 153.1
[M+Na]+ 277.99706 164.8
[M-H]- 254.00056 154.9
[M+NH4]+ 273.04166 166.7
[M+K]+ 293.97100 157.8
[M+H-H2O]+ 238.00510 145.1
[M+HCOO]- 300.00604 165.9
[M+CH3COO]- 314.02169 164.5
[M+Na-2H]- 275.98251 158.3
[M]+ 255.00729 153.2
[M]- 255.00839 153.2
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