CID 7164550

4-isocyanato-1,3,5-trimethyl-1h-pyrazole

Structural Information

Molecular Formula
C7H9N3O
SMILES
CC1=C(C(=NN1C)C)N=C=O
InChI
InChI=1S/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3
InChIKey
LFXTVSHXGKVTQV-UHFFFAOYSA-N
Compound name
4-isocyanato-1,3,5-trimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

151.07455 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.081826 128.7
[M+Na]+ 174.063768 139.9
[M-H]- 150.067274 132.1
[M+NH4]+ 169.108373 150.3
[M+K]+ 190.037708 138.7
[M+H-H2O]+ 134.071810 122.0
[M+HCOO]- 196.072751 155.2
[M+CH3COO]- 210.088401 181.2
[M+Na-2H]- 172.049216 134.4
[M]+ 151.07400142 131.9
[M]- 151.07509858 131.9
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