CID 12198266

5-chloro-n1-methylbenzene-1,2-diamine

Structural Information

Molecular Formula
C7H9ClN2
SMILES
CNC1=C(C=CC(=C1)Cl)N
InChI
InChI=1S/C7H9ClN2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,10H,9H2,1H3
InChIKey
BTKCZOYKZRSPOQ-UHFFFAOYSA-N
Compound name
4-chloro-2-N-methylbenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

156.04543 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.052706 130.0
[M+Na]+ 179.034648 139.3
[M-H]- 155.038154 133.7
[M+NH4]+ 174.079253 151.6
[M+K]+ 195.008588 135.3
[M+H-H2O]+ 139.042690 125.5
[M+HCOO]- 201.043631 152.1
[M+CH3COO]- 215.059281 180.4
[M+Na-2H]- 177.020096 136.8
[M]+ 156.04488142 129.4
[M]- 156.04597858 129.4
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