CID 12394723

(2-isocyanato-2-methylpropyl)benzene

Structural Information

Molecular Formula
C11H13NO
SMILES
CC(C)(CC1=CC=CC=C1)N=C=O
InChI
InChI=1S/C11H13NO/c1-11(2,12-9-13)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKey
QRUWWNWCYJUXKH-UHFFFAOYSA-N
Compound name
(2-isocyanato-2-methylpropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

175.09972 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 137.5
[M+Na]+ 198.088938 144.8
[M-H]- 174.092444 142.5
[M+NH4]+ 193.133543 158.2
[M+K]+ 214.062878 143.0
[M+H-H2O]+ 158.096980 131.6
[M+HCOO]- 220.097921 163.1
[M+CH3COO]- 234.113571 184.7
[M+Na-2H]- 196.074386 146.2
[M]+ 175.09917142 138.8
[M]- 175.10026858 138.8
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