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 137.3
[M+Na]+ 281.93862 139.8
[M-H]- 257.94212 135.9
[M+NH4]+ 276.98322 154.3
[M+K]+ 297.91256 143.9
[M+H-H2O]+ 241.94666 128.0
[M+HCOO]- 303.94760 159.7
[M+CH3COO]- 317.96325 189.0
[M+Na-2H]- 279.92407 132.7
[M]+ 258.94885 136.2
[M]- 258.94995 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