CID 10042547

497180-72-0

Structural Information

Molecular Formula
C11H12ClIN2
SMILES
CC1CCC(=N1)NC2=C(C=C(C=C2)I)Cl
InChI
InChI=1S/C11H12ClIN2/c1-7-2-5-11(14-7)15-10-4-3-8(13)6-9(10)12/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKey
KLIBTBNNCGHLPY-UHFFFAOYSA-N
Compound name
N-(2-chloro-4-iodophenyl)-2-methyl-3,4-dihydro-2H-pyrrol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

333.97336 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.98064 155.1
[M+Na]+ 356.96258 157.3
[M-H]- 332.96608 153.5
[M+NH4]+ 352.00718 169.7
[M+K]+ 372.93652 158.1
[M+H-H2O]+ 316.97062 144.8
[M+HCOO]- 378.97156 169.7
[M+CH3COO]- 392.98721 198.0
[M+Na-2H]- 354.94803 146.8
[M]+ 333.97281 152.8
[M]- 333.97391 152.8
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