CID 20210789

1379240-45-5

Structural Information

Molecular Formula
C6H8ClN3
SMILES
CNC1=C(C=CN=C1Cl)N
InChI
InChI=1S/C6H8ClN3/c1-9-5-4(8)2-3-10-6(5)7/h2-3,9H,1H3,(H2,8,10)
InChIKey
YVAAUMPNBLBWAU-UHFFFAOYSA-N
Compound name
2-chloro-3-N-methylpyridine-3,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

157.04068 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.047956 129.8
[M+Na]+ 180.029898 139.4
[M-H]- 156.033404 132.1
[M+NH4]+ 175.074503 149.9
[M+K]+ 196.003838 135.7
[M+H-H2O]+ 140.037940 124.3
[M+HCOO]- 202.038881 150.8
[M+CH3COO]- 216.054531 180.0
[M+Na-2H]- 178.015346 137.2
[M]+ 157.04013142 129.3
[M]- 157.04122858 129.3
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