CID 75124210

Einecs 249-247-8

Structural Information

Molecular Formula
C16H16N4O4
SMILES
C1CC2CC1C3C2C(C(C3)C(N=C=O)N=C=O)C(N=C=O)N=C=O
InChI
InChI=1S/C16H16N4O4/c21-5-17-15(18-6-22)12-4-11-9-1-2-10(3-9)13(11)14(12)16(19-7-23)20-8-24/h9-16H,1-4H2
InChIKey
ZVZTYOCDUNFENN-UHFFFAOYSA-N
Compound name
3,4-bis(diisocyanatomethyl)tricyclo[5.2.1.02,6]decane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

235
Patents

328.11716 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.124436 172.0
[M+Na]+ 351.106378 176.4
[M-H]- 327.109884 180.3
[M+NH4]+ 346.150983 194.3
[M+K]+ 367.080318 175.0
[M+H-H2O]+ 311.114420 166.1
[M+HCOO]- 373.115361 199.7
[M+CH3COO]- 387.131011 225.0
[M+Na-2H]- 349.091826 173.1
[M]+ 328.11661142 174.4
[M]- 328.11770858 174.4
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