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

13
Patents

258.9494 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.956676 137.3
[M+Na]+ 281.938618 139.8
[M-H]- 257.942124 135.9
[M+NH4]+ 276.983223 154.3
[M+K]+ 297.912558 143.9
[M+H-H2O]+ 241.946660 128.0
[M+HCOO]- 303.947601 159.7
[M+CH3COO]- 317.963251 189.0
[M+Na-2H]- 279.924066 132.7
[M]+ 258.94885142 136.2
[M]- 258.94994858 136.2
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