CID 91870834

1-iodo-3-isocyanato-2-methylbenzene

Structural Information

Molecular Formula
C8H6INO
SMILES
CC1=C(C=CC=C1I)N=C=O
InChI
InChI=1S/C8H6INO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
InChIKey
ACKBCDGNFQNLSF-UHFFFAOYSA-N
Compound name
1-iodo-3-isocyanato-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.9494 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95668 139.9
[M+Na]+ 281.93862 145.6
[M+NH4]+ 276.98322 144.3
[M+K]+ 297.91256 141.8
[M-H]- 257.94212 136.7
[M+Na-2H]- 279.92407 134.8
[M]+ 258.94885 138.7
[M]- 258.94995 138.7
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