CID 53401429

2171545-58-5

Structural Information

Molecular Formula
C7H7ClIN
SMILES
C1=CC(=C(C=C1CN)I)Cl
InChI
InChI=1S/C7H7ClIN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H,4,10H2
InChIKey
KPGQCRBDKSTSFT-UHFFFAOYSA-N
Compound name
(4-chloro-3-iodophenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

266.93118 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.938456 139.7
[M+Na]+ 289.920398 142.3
[M-H]- 265.923904 136.3
[M+NH4]+ 284.965003 156.3
[M+K]+ 305.894338 144.0
[M+H-H2O]+ 249.928440 131.6
[M+HCOO]- 311.929381 155.4
[M+CH3COO]- 325.945031 187.1
[M+Na-2H]- 287.905846 133.6
[M]+ 266.93063142 137.3
[M]- 266.93172858 137.3
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