CID 13309789

90717-02-5

Structural Information

Molecular Formula
C11H9BrClN
SMILES
CC1=CC2=C(C(=C(C=C2)Cl)CBr)N=C1
InChI
InChI=1S/C11H9BrClN/c1-7-4-8-2-3-10(13)9(5-12)11(8)14-6-7/h2-4,6H,5H2,1H3
InChIKey
QDPMBRCVXWKQPB-UHFFFAOYSA-N
Compound name
8-(bromomethyl)-7-chloro-3-methylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

268.9607 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.967976 147.0
[M+Na]+ 291.949918 161.6
[M-H]- 267.953424 153.2
[M+NH4]+ 286.994523 168.5
[M+K]+ 307.923858 148.2
[M+H-H2O]+ 251.957960 147.6
[M+HCOO]- 313.958901 162.7
[M+CH3COO]- 327.974551 162.4
[M+Na-2H]- 289.935366 155.8
[M]+ 268.96015142 168.5
[M]- 268.96124858 168.5
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