CID 93966

3-isocyanato-1,2,4,5-tetramethylbenzene

Structural Information

Molecular Formula
C11H13NO
SMILES
CC1=CC(=C(C(=C1C)N=C=O)C)C
InChI
InChI=1S/C11H13NO/c1-7-5-8(2)10(4)11(9(7)3)12-6-13/h5H,1-4H3
InChIKey
QSABNASXRYPSQC-UHFFFAOYSA-N
Compound name
3-isocyanato-1,2,4,5-tetramethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
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 134.5
[M+Na]+ 198.08894 145.1
[M-H]- 174.09244 140.8
[M+NH4]+ 193.13354 156.4
[M+K]+ 214.06288 143.1
[M+H-H2O]+ 158.09698 129.1
[M+HCOO]- 220.09792 161.7
[M+CH3COO]- 234.11357 189.1
[M+Na-2H]- 196.07439 139.9
[M]+ 175.09917 137.9
[M]- 175.10027 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe