CID 3562569

1-chloro-3-isocyano-2-methylbenzene

Structural Information

Molecular Formula
C8H6ClN
SMILES
CC1=C(C=CC=C1Cl)[N+]#[C-]
InChI
InChI=1S/C8H6ClN/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1H3
InChIKey
SGSGOIOBSLLNIQ-UHFFFAOYSA-N
Compound name
1-chloro-3-isocyano-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

151.01888 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.02616 134.2
[M+Na]+ 174.00810 146.0
[M-H]- 150.01160 136.5
[M+NH4]+ 169.05270 153.6
[M+K]+ 189.98204 136.5
[M+H-H2O]+ 134.01614 128.4
[M+HCOO]- 196.01708 150.3
[M+CH3COO]- 210.03273 180.0
[M+Na-2H]- 171.99355 140.9
[M]+ 151.01833 127.9
[M]- 151.01943 127.9
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