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

179
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 123.0
[M+Na]+ 159.99244 138.8
[M+NH4]+ 155.03704 130.3
[M+K]+ 175.96638 129.6
[M-H]- 135.99594 120.1
[M+Na-2H]- 157.97789 129.3
[M]+ 137.00267 124.1
[M]- 137.00377 124.1
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