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

21
Patents

195.04509 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05237 139.7
[M+Na]+ 218.03431 149.1
[M-H]- 194.03781 145.0
[M+NH4]+ 213.07891 160.7
[M+K]+ 234.00825 145.5
[M+H-H2O]+ 178.04235 134.9
[M+HCOO]- 240.04329 160.9
[M+CH3COO]- 254.05894 186.6
[M+Na-2H]- 216.01976 147.6
[M]+ 195.04454 143.0
[M]- 195.04564 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