CID 131912

Sr-47063

Structural Information

Molecular Formula
C17H14N4O3
SMILES
CC1(C=C(C2=C(O1)C=CC(=C2)[N+](=O)[O-])N3C=CC=CC3=NC#N)C
InChI
InChI=1S/C17H14N4O3/c1-17(2)10-14(20-8-4-3-5-16(20)19-11-18)13-9-12(21(22)23)6-7-15(13)24-17/h3-10H,1-2H3
InChIKey
ZOHLDHMGABPLCB-UHFFFAOYSA-N
Compound name
[1-(2,2-dimethyl-6-nitrochromen-4-yl)pyridin-2-ylidene]cyanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

322.1066 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11388 180.3
[M+Na]+ 345.09582 190.6
[M-H]- 321.09932 186.4
[M+NH4]+ 340.14042 192.3
[M+K]+ 361.06976 181.3
[M+H-H2O]+ 305.10386 168.3
[M+HCOO]- 367.10480 199.1
[M+CH3COO]- 381.12045 216.3
[M+Na-2H]- 343.08127 188.0
[M]+ 322.10605 175.3
[M]- 322.10715 175.3
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