CID 21986

Brn 0235474

Structural Information

Molecular Formula
C7H6ClN7
SMILES
C(C#N)NC1=NC(=NC(=N1)Cl)NCC#N
InChI
InChI=1S/C7H6ClN7/c8-5-13-6(11-3-1-9)15-7(14-5)12-4-2-10/h3-4H2,(H2,11,12,13,14,15)
InChIKey
GCIPSKDPZZZTFB-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

223.03732 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.04460 149.7
[M+Na]+ 246.02654 157.9
[M-H]- 222.03004 148.6
[M+NH4]+ 241.07114 158.2
[M+K]+ 262.00048 155.8
[M+H-H2O]+ 206.03458 132.1
[M+HCOO]- 268.03552 158.0
[M+CH3COO]- 282.05117 221.0
[M+Na-2H]- 244.01199 153.5
[M]+ 223.03677 141.6
[M]- 223.03787 141.6
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

No patent data available for this compound.