CID 7238

2-chlorotoluene

Structural Information

Molecular Formula
C7H7Cl
SMILES
CC1=CC=CC=C1Cl
InChI
InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey
IBSQPLPBRSHTTG-UHFFFAOYSA-N
Compound name
1-chloro-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

41
References

46930
Patents

126.02363 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.030906 119.5
[M+Na]+ 149.012848 129.6
[M-H]- 125.016354 123.6
[M+NH4]+ 144.057453 143.0
[M+K]+ 164.986788 126.3
[M+H-H2O]+ 109.020890 115.7
[M+HCOO]- 171.021831 140.2
[M+CH3COO]- 185.037481 170.5
[M+Na-2H]- 146.998296 128.0
[M]+ 126.02308142 121.1
[M]- 126.02417858 121.1
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