CID 4524691

2-isocyanato-1-methyl-3-(propan-2-yl)benzene

Structural Information

Molecular Formula
C11H13NO
SMILES
CC1=C(C(=CC=C1)C(C)C)N=C=O
InChI
InChI=1S/C11H13NO/c1-8(2)10-6-4-5-9(3)11(10)12-7-13/h4-6,8H,1-3H3
InChIKey
PGHDAVZHFWFZJK-UHFFFAOYSA-N
Compound name
2-isocyanato-1-methyl-3-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

175.09972 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.10700 136.4
[M+Na]+ 198.08894 144.9
[M-H]- 174.09244 142.0
[M+NH4]+ 193.13354 157.6
[M+K]+ 214.06288 143.3
[M+H-H2O]+ 158.09698 130.6
[M+HCOO]- 220.09792 162.6
[M+CH3COO]- 234.11357 187.5
[M+Na-2H]- 196.07439 141.9
[M]+ 175.09917 138.4
[M]- 175.10027 138.4
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