CID 19966630

5-isocyanato-1,2,3-trimethylbenzene

Structural Information

Molecular Formula
C10H11NO
SMILES
CC1=CC(=CC(=C1C)C)N=C=O
InChI
InChI=1S/C10H11NO/c1-7-4-10(11-6-12)5-8(2)9(7)3/h4-5H,1-3H3
InChIKey
QQNKCMRHDVWUIN-UHFFFAOYSA-N
Compound name
5-isocyanato-1,2,3-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

161.08406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.09134 130.7
[M+Na]+ 184.07328 140.8
[M-H]- 160.07678 136.8
[M+NH4]+ 179.11788 152.9
[M+K]+ 200.04722 139.0
[M+H-H2O]+ 144.08132 125.2
[M+HCOO]- 206.08226 158.2
[M+CH3COO]- 220.09791 184.8
[M+Na-2H]- 182.05873 137.3
[M]+ 161.08351 133.3
[M]- 161.08461 133.3
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