CID 74670

1-chloro-4-isocyanobenzene

Structural Information

Molecular Formula
C7H4ClN
SMILES
[C-]#[N+]C1=CC=C(C=C1)Cl
InChI
InChI=1S/C7H4ClN/c1-9-7-4-2-6(8)3-5-7/h2-5H
InChIKey
QPPCIPBFKQOIMT-UHFFFAOYSA-N
Compound name
1-chloro-4-isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

181
Patents

137.00322 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.01050 130.6
[M+Na]+ 159.99244 142.1
[M-H]- 135.99594 132.7
[M+NH4]+ 155.03704 150.3
[M+K]+ 175.96638 132.7
[M+H-H2O]+ 120.00048 124.8
[M+HCOO]- 182.00142 147.0
[M+CH3COO]- 196.01707 176.4
[M+Na-2H]- 157.97789 138.4
[M]+ 137.00267 123.8
[M]- 137.00377 123.8
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