CID 21209

5131-60-2

Structural Information

Molecular Formula
C6H7ClN2
SMILES
C1=CC(=C(C=C1N)N)Cl
InChI
InChI=1S/C6H7ClN2/c7-5-2-1-4(8)3-6(5)9/h1-3H,8-9H2
InChIKey
ZWUBBMDHSZDNTA-UHFFFAOYSA-N
Compound name
4-chlorobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

3732
Patents

142.02977 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.03705 125.8
[M+Na]+ 165.01899 135.5
[M-H]- 141.02249 129.2
[M+NH4]+ 160.06359 147.7
[M+K]+ 180.99293 131.5
[M+H-H2O]+ 125.02703 121.6
[M+HCOO]- 187.02797 147.6
[M+CH3COO]- 201.04362 176.7
[M+Na-2H]- 163.00444 132.1
[M]+ 142.02922 123.9
[M]- 142.03032 123.9
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