CID 9588269

P-toluic acid, dianhydride with n,n'-vinylene dicarbamic acid

Structural Information

Molecular Formula
C20H18N2O6
SMILES
CC1=CC=C(C=C1)C(OC(=O)C2=CC=C(C=C2)C)OC(=O)/N=C/C=N/C(=O)O
InChI
InChI=1S/C20H18N2O6/c1-13-3-7-15(8-4-13)17(23)27-18(16-9-5-14(2)6-10-16)28-20(26)22-12-11-21-19(24)25/h3-12,18H,1-2H3,(H,24,25)/b21-11+,22-12+
InChIKey
PXMFWXYYDLWCAY-XHQRYOPUSA-N
Compound name
(E)-[(2E)-2-[(4-methylbenzoyl)oxy-(4-methylphenyl)methoxy]carbonyliminoethylidene]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1165 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12378 188.3
[M+Na]+ 405.10572 192.7
[M-H]- 381.10922 196.1
[M+NH4]+ 400.15032 199.3
[M+K]+ 421.07966 191.6
[M+H-H2O]+ 365.11376 178.8
[M+HCOO]- 427.11470 212.4
[M+CH3COO]- 441.13035 223.2
[M+Na-2H]- 403.09117 188.7
[M]+ 382.11595 192.7
[M]- 382.11705 192.7
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

No patent data available for this compound.