CID 13118323

1-chloro-4-(2-isocyanatopropan-2-yl)benzene

Structural Information

Molecular Formula
C10H10ClNO
SMILES
CC(C)(C1=CC=C(C=C1)Cl)N=C=O
InChI
InChI=1S/C10H10ClNO/c1-10(2,12-7-13)8-3-5-9(11)6-4-8/h3-6H,1-2H3
InChIKey
NMBDVZRQVRHVDR-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

195.04509 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.052366 139.7
[M+Na]+ 218.034308 149.1
[M-H]- 194.037814 145.0
[M+NH4]+ 213.078913 160.7
[M+K]+ 234.008248 145.5
[M+H-H2O]+ 178.042350 134.9
[M+HCOO]- 240.043291 160.9
[M+CH3COO]- 254.058941 186.6
[M+Na-2H]- 216.019756 147.6
[M]+ 195.04454142 143.0
[M]- 195.04563858 143.0
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